3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one

C38H40N4O7 — CID 155030142

About 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one

3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one (PubChem CID 155030142) has the molecular formula C38H40N4O7 and a molecular weight of 664.76 g/mol. Its IUPAC name is 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one.

Molecular Properties

• Compound Name: 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
• PubChem CID: 155030142
• Molecular Formula: C38H40N4O7
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.29
• IUPAC Name: 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)CC5C=N6)cc4NC[C@@H]3C2)cc1
• InChI: InChI=1S/C38H40N4O7/c1-45-27-7-5-23(6-8-27)24-13-25-19-39-30-16-34(32(46-2)14-28(30)36(43)41(25)21-24)48-11-4-12-49-35-17-31-29(15-33(35)47-3)37(44)42-22-38(9-10-38)18-26(42)20-40-31/h5-8,14-17,20-21,25-26,39H,4,9-13,18-19,22H2,1-3H3/t25-,26?/m0/s1
• InChIKey: CHTOFBQIMGNQCU-PMCHYTPCSA-N
• XLogP: 5.95
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?

The IUPAC name of 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one (CID 155030142) is 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one.

What is the SMILES notation for 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?

The canonical SMILES for 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)CC5C=N6)cc4NC[C@@H]3C2)cc1.

What is the InChIKey of 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?

The InChIKey is CHTOFBQIMGNQCU-PMCHYTPCSA-N. The full InChI is InChI=1S/C38H40N4O7/c1-45-27-7-5-23(6-8-27)24-13-25-19-39-30-16-34(32(46-2)14-28(30)36(43)41(25)21-24)48-11-4-12-49-35-17-31-29(15-33(35)47-3)37(44)42-22-38(9-10-38)18-26(42)20-40-31/h5-8,14-17,20-21,25-26,39H,4,9-13,18-19,22H2,1-3H3/t25-,26?/m0/s1.

What are the key properties of 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?

3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one has a molecular weight of 664.76 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one is sourced from PubChem (CID 155030142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).