4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

C45H48N12O7 — CID 170261590

About 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (PubChem CID 170261590) has the molecular formula C45H48N12O7 and a molecular weight of 868.96 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
• PubChem CID: 170261590
• Molecular Formula: C45H48N12O7
• Molecular Weight: 868.96 g/mol
• Exact Mass: 868.38
• IUPAC Name: 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ncc8ccc(NC(C)C)cc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C45H48N12O7/c1-25(2)48-28-11-10-27-19-47-57(34(27)14-28)45(62)36-16-30(23-54(36)5)49-42(59)35-15-29(22-53(35)4)50-43(60)41-52-39(24-55(41)6)51-40(58)9-8-12-64-38-18-33-32(17-37(38)63-7)44(61)56-21-26(3)13-31(56)20-46-33/h10-11,14-20,22-25,31,48H,3,8-9,12-13,21H2,1-2,4-7H3,(H,49,59)(H,50,60)(H,51,58)/t31-/m0/s1
• InChIKey: HGGBENPBLFVTQP-HKBQPEDESA-N
• XLogP: 5.75
• TPSA: 213.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.96
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The IUPAC name of 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (CID 170261590) is 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ncc8ccc(NC(C)C)cc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The InChIKey is HGGBENPBLFVTQP-HKBQPEDESA-N. The full InChI is InChI=1S/C45H48N12O7/c1-25(2)48-28-11-10-27-19-47-57(34(27)14-28)45(62)36-16-30(23-54(36)5)49-42(59)35-15-29(22-53(35)4)50-43(60)41-52-39(24-55(41)6)51-40(58)9-8-12-64-38-18-33-32(17-37(38)63-7)44(61)56-21-26(3)13-31(56)20-46-33/h10-11,14-20,22-25,31,48H,3,8-9,12-13,21H2,1-2,4-7H3,(H,49,59)(H,50,60)(H,51,58)/t31-/m0/s1.

What are the key properties of 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide has a molecular weight of 868.96 g/mol, XLogP of 5.75, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is sourced from PubChem (CID 170261590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).