methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate

C36H38N6O7 — CID 167113270

About methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate

methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 167113270) has the molecular formula C36H38N6O7 and a molecular weight of 666.74 g/mol. Its IUPAC name is methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 167113270
• Molecular Formula: C36H38N6O7
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.28
• IUPAC Name: methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCCC4C=N5)cn3C)cc2)c[nH]1
• InChI: InChI=1S/C36H38N6O7/c1-41-21-25(16-30(41)34(44)40-24-11-9-22(10-12-24)23-15-29(37-19-23)36(46)48-3)39-33(43)8-6-14-49-32-18-28-27(17-31(32)47-2)35(45)42-13-5-4-7-26(42)20-38-28/h9-12,15-21,26,37H,4-8,13-14H2,1-3H3,(H,39,43)(H,40,44)
• InChIKey: PQYVZOSYTTZVHS-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 156.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate (CID 167113270) is methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCCC4C=N5)cn3C)cc2)c[nH]1.

What is the InChIKey of methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate?

The InChIKey is PQYVZOSYTTZVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O7/c1-41-21-25(16-30(41)34(44)40-24-11-9-22(10-12-24)23-15-29(37-19-23)36(46)48-3)39-33(43)8-6-14-49-32-18-28-27(17-31(32)47-2)35(45)42-13-5-4-7-26(42)20-38-28/h9-12,15-21,26,37H,4-8,13-14H2,1-3H3,(H,39,43)(H,40,44).

What are the key properties of methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate?

methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 666.74 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 167113270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).