A1AH0
Summary
| Name: | 3-(2-{4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-6-methyl-2-oxopyridin-1(2H)-yl}ethyl)-8-[(4R)-imidazo[1,5-a]pyrazin-8-yl]-1,3,8-triazaspiro[4.5]decan-2-one |
| Formula: | C33 H40 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 580.723 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-{4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-6-methyl-2-oxopyridin-1(2H)-yl}ethyl)-8-[(4R)-imidazo[1,5-a]pyrazin-8-yl]-1,3,8-triazaspiro[4.5]decan-2-one |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[4-[(3~{R})-3-ethyl-3-phenyl-pyrrolidin-1-yl]-2-methyl-6-oxidanylidene-pyridin-1-yl]ethyl]-8-imidazo[1,5-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC1(CCN(C1)C=1C=C(C)N(CCN2CC3(CCN(CC3)c3nccn4cncc43)NC2=O)C(=O)C=1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C33H40N8O2/c1-3-32(26-7-5-4-6-8-26)9-13-38(22-32)27-19-25(2)41(29(42)20-27)18-17-39-23-33(36-31(39)43)10-14-37(15-11-33)30-28-21-34-24-40(28)16-12-35-30/h4-8,12,16,19-21,24H,3,9-11,13-15,17-18,22-23H2,1-2H3,(H,36,43)/t32-/m0/s1 |
| InChIKey | InChI | 1.06 | XQEDRYSEMCDBGN-YTTGMZPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC4)c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7 |
| SMILES | CACTVS | 3.385 | CC[C]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC4)c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)CCN3CC4(CCN(CC4)c5c6cncn6ccn5)NC3=O)c7ccccc7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(CCN(C1)C2=CC(=O)N(C(=C2)C)CCN3CC4(CCN(CC4)c5c6cncn6ccn5)NC3=O)c7ccccc7 |
