prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C32H42N4O8 — CID 162489088

About prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 162489088) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 162489088
• Molecular Formula: C32H42N4O8
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.30
• IUPAC Name: prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3ccn(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C32H42N4O8/c1-4-16-43-32(39)36-25-20-27(41-18-9-11-28(37)33-22-13-15-34(2)21-22)26(40-3)19-23(25)30(38)35-14-7-5-10-24(35)31(36)44-29-12-6-8-17-42-29/h4,13,15,19-21,24,29,31H,1,5-12,14,16-18H2,2-3H3,(H,33,37)/t24-,29?,31?/m0/s1
• InChIKey: AXARNVQOFCFSFR-KKUDVBHYSA-N
• XLogP: 4.84
• TPSA: 120.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 162489088) is prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-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 (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3ccn(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is AXARNVQOFCFSFR-KKUDVBHYSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-4-16-43-32(39)36-25-20-27(41-18-9-11-28(37)33-22-13-15-34(2)21-22)26(40-3)19-23(25)30(38)35-14-7-5-10-24(35)31(36)44-29-12-6-8-17-42-29/h4,13,15,19-21,24,29,31H,1,5-12,14,16-18H2,2-3H3,(H,33,37)/t24-,29?,31?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 610.71 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 162489088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).