(7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one

C38H46N4O6 — CID 134533901

About (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one

(7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one (PubChem CID 134533901) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one.

Molecular Properties

• Compound Name: (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one
• PubChem CID: 134533901
• Molecular Formula: C38H46N4O6
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.34
• IUPAC Name: (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one
• SMILES: C=C1CC2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(C4CC4)CN5C)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C38H46N4O6/c1-23-13-26-19-39-30-17-35(33(45-4)15-27(30)37(43)41(26)20-23)47-11-7-6-8-12-48-36-18-31-28(16-34(36)46-5)38(44)42-21-24(2)14-32(42)29(22-40(31)3)25-9-10-25/h15-19,25-26,29,32H,1-2,6-14,20-22H2,3-5H3/t26?,29?,32-/m0/s1
• InChIKey: DKPDPJBSCOJFJE-AXSBVJMCSA-N
• XLogP: 6.07
• TPSA: 93.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one?

The IUPAC name of (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one (CID 134533901) is (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one.

What is the SMILES notation for (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one?

The canonical SMILES for (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one is C=C1CC2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(C4CC4)CN5C)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one?

The InChIKey is DKPDPJBSCOJFJE-AXSBVJMCSA-N. The full InChI is InChI=1S/C38H46N4O6/c1-23-13-26-19-39-30-17-35(33(45-4)15-27(30)37(43)41(26)20-23)47-11-7-6-8-12-48-36-18-31-28(16-34(36)46-5)38(44)42-21-24(2)14-32(42)29(22-40(31)3)25-9-10-25/h15-19,25-26,29,32H,1-2,6-14,20-22H2,3-5H3/t26?,29?,32-/m0/s1.

What are the key properties of (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one?

(7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one has a molecular weight of 654.81 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one is sourced from PubChem (CID 134533901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).