4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide

C41H50N8O6 — CID 162293624

About 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide

4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide (PubChem CID 162293624) has the molecular formula C41H50N8O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 162293624
• Molecular Formula: C41H50N8O6
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.39
• IUPAC Name: 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
• SMILES: CNCC(C)(C)CNC(=O)c1cccc(CNC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4C)cn2C)c1
• InChI: InChI=1S/C41H50N8O6/c1-41(2,24-42-3)25-44-38(51)28-13-9-11-26(17-28)21-43-39(52)37-46-35(23-48(37)5)45-36(50)15-10-16-55-34-20-32-30(19-33(34)54-6)40(53)49-29(22-47(32)4)18-27-12-7-8-14-31(27)49/h7-9,11-14,17,19-20,23,29,42H,10,15-16,18,21-22,24-25H2,1-6H3,(H,43,52)(H,44,51)(H,45,50)/t29-/m0/s1
• InChIKey: VOWOEHRYGIBKSJ-LJAQVGFWSA-N
• XLogP: 4.15
• TPSA: 159.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide (CID 162293624) is 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide is CNCC(C)(C)CNC(=O)c1cccc(CNC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4C)cn2C)c1.

What is the InChIKey of 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide?

The InChIKey is VOWOEHRYGIBKSJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C41H50N8O6/c1-41(2,24-42-3)25-44-38(51)28-13-9-11-26(17-28)21-43-39(52)37-46-35(23-48(37)5)45-36(50)15-10-16-55-34-20-32-30(19-33(34)54-6)40(53)49-29(22-47(32)4)18-27-12-7-8-14-31(27)49/h7-9,11-14,17,19-20,23,29,42H,10,15-16,18,21-22,24-25H2,1-6H3,(H,43,52)(H,44,51)(H,45,50)/t29-/m0/s1.

What are the key properties of 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide?

4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide has a molecular weight of 750.90 g/mol, XLogP of 4.15, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 162293624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).