prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C39H39N3O8 — CID 145400034

About prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 145400034) has the molecular formula C39H39N3O8 and a molecular weight of 677.75 g/mol. Its IUPAC name is prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 145400034
• Molecular Formula: C39H39N3O8
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.27
• IUPAC Name: prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)N4CCc5c4cc(O)c4ccccc54)c3)c(OC)cc2C(=O)N2CCCCC2C1O
• InChI: InChI=1S/C39H39N3O8/c1-3-17-49-39(47)42-32-22-35(34(48-2)20-29(32)37(45)41-15-7-6-13-30(41)38(42)46)50-23-25-10-8-9-24(18-25)19-36(44)40-16-14-27-26-11-4-5-12-28(26)33(43)21-31(27)40/h3-5,8-12,18,20-22,30,38,43,46H,1,6-7,13-17,19,23H2,2H3
• InChIKey: CRFNYOXCEHYOJW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 145400034) is prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)N4CCc5c4cc(O)c4ccccc54)c3)c(OC)cc2C(=O)N2CCCCC2C1O.

What is the InChIKey of prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is CRFNYOXCEHYOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O8/c1-3-17-49-39(47)42-32-22-35(34(48-2)20-29(32)37(45)41-15-7-6-13-30(41)38(42)46)50-23-25-10-8-9-24(18-25)19-36(44)40-16-14-27-26-11-4-5-12-28(26)33(43)21-31(27)40/h3-5,8-12,18,20-22,30,38,43,46H,1,6-7,13-17,19,23H2,2H3.

What are the key properties of prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 677.75 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 145400034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).