HL7
Summary
| Name: | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate |
| Formula: | C37 H47 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 657.865 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate |
| OpenEye OEToolkits | 2.0.6 | [(1~{S},2~{R})-2-[(4~{S})-2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] ~{N}-methylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5ccc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C |
| InChI | InChI | 1.03 | InChI=1S/C37H47N5O4S/c1-38-36(43)46-35-9-5-8-34(35)37(26-40(2)25-28-6-3-4-7-33(28)37)29-16-20-41(21-17-29)22-27-23-42(24-27)30-10-12-31(13-11-30)47(44,45)32-14-18-39-19-15-32/h3-4,6-7,10-15,18-19,27,29,34-35H,5,8-9,16-17,20-26H2,1-2H3,(H,38,43)/t34-,35-,37-/m0/s1 |
| InChIKey | InChI | 1.03 | RQQWEQZHCLJHSS-IWQNTTPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7 |
| SMILES | CACTVS | 3.385 | CNC(=O)O[CH]1CCC[CH]1[C]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7ccncc7 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CNC(=O)OC1CCCC1C2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7ccncc7 |
