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

C38H45N5O8 — CID 160547867

About prop-2-enyl (6aS)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 160547867) has the molecular formula C38H45N5O8 and a molecular weight of 699.81 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 160547867
• Molecular Formula: C38H45N5O8
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.33
• IUPAC Name: prop-2-enyl (6aS)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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(OCc3cccc(CC(=O)Nc4cn(C)c(C(C)=O)n4)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C38H45N5O8/c1-5-16-49-38(47)43-30-21-31(50-23-27-12-10-11-26(19-27)20-33(45)39-32-22-41(4)35(40-32)25(3)44)24(2)18-28(30)36(46)42-15-8-6-13-29(42)37(43)51-34-14-7-9-17-48-34/h5,10-12,18-19,21-22,29,34,37H,1,6-9,13-17,20,23H2,2-4H3,(H,39,45)/t29-,34?,37?/m0/s1
• InChIKey: ZPAJEONYUOCPKA-PAIDUOOISA-N
• XLogP: 5.70
• TPSA: 141.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 160547867) is prop-2-enyl (6aS)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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(OCc3cccc(CC(=O)Nc4cn(C)c(C(C)=O)n4)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

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

The InChIKey is ZPAJEONYUOCPKA-PAIDUOOISA-N. The full InChI is InChI=1S/C38H45N5O8/c1-5-16-49-38(47)43-30-21-31(50-23-27-12-10-11-26(19-27)20-33(45)39-32-22-41(4)35(40-32)25(3)44)24(2)18-28(30)36(46)42-15-8-6-13-29(42)37(43)51-34-14-7-9-17-48-34/h5,10-12,18-19,21-22,29,34,37H,1,6-9,13-17,20,23H2,2-4H3,(H,39,45)/t29-,34?,37?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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 699.81 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-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 160547867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).