NR7
Summary
| Name: | methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| Formula: | C29 H30 Cl N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 548.033 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(12~{E},15~{S})-15-[(4~{S})-4-(3-chlorophenyl)-2-oxidanylidene-piperidin-1-yl]-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cc2c(c1)c5cnc(C(CC=CCCC(N2)=O)N4C(CC(c3cccc(Cl)c3)CC4)=O)n5)NC(OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H30ClN5O4/c1-39-29(38)32-21-10-11-22-23(16-21)33-26(36)9-4-2-3-8-25(28-31-17-24(22)34-28)35-13-12-19(15-27(35)37)18-6-5-7-20(30)14-18/h2-3,5-7,10-11,14,16-17,19,25H,4,8-9,12-13,15H2,1H3,(H,31,34)(H,32,38)(H,33,36)/b3-2+/t19-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | YMEHWISYYMKMFO-WOMRJYOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](CC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](N3CC[CH](CC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3[nH]cc2n3)N4CC[C@@H](CC4=O)c5cccc(c5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(c3[nH]cc2n3)N4CCC(CC4=O)c5cccc(c5)Cl |
