prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C79H89N9O21S3 — CID 159749487

About prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159749487) has the molecular formula C79H89N9O21S3 and a molecular weight of 1596.82 g/mol. Its IUPAC name is prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 159749487
• Molecular Formula: C79H89N9O21S3
• Molecular Weight: 1596.82 g/mol
• Exact Mass: 1595.53
• IUPAC Name: prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1O.C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1OC.C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2CCC(c3ccc(S(=O)(=O)NC)cc3)=C[C@H]2C1O
• InChI: InChI=1S/C27H31N3O7S.2C26H29N3O7S/c1-6-13-37-27(32)30-22-14-17(2)24(35-4)16-21(22)25(31)29-12-11-19(15-23(29)26(30)36-5)18-7-9-20(10-8-18)38(33,34)28-3;2*1-5-12-36-26(32)29-21-13-16(2)23(35-4)15-20(21)24(30)28-11-10-18(14-22(28)25(29)31)17-6-8-19(9-7-17)37(33,34)27-3/h6-11,14,16,23,26,28H,1,12-13,15H2,2-5H3;5-9,13-15,22,25,27,31H,1,10-12H2,2-4H3;5-10,13,15,22,25,27,31H,1,11-12,14H2,2-4H3/t23-,26?;2*22-,25?/m000/s1
• InChIKey: NDLWHUQXHANRGQ-GKNMRGTRSA-N
• XLogP: 8.67
• TPSA: 365.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.82
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159749487) is prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1O.C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1OC.C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2CCC(c3ccc(S(=O)(=O)NC)cc3)=C[C@H]2C1O.

What is the InChIKey of prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is NDLWHUQXHANRGQ-GKNMRGTRSA-N. The full InChI is InChI=1S/C27H31N3O7S.2C26H29N3O7S/c1-6-13-37-27(32)30-22-14-17(2)24(35-4)16-21(22)25(31)29-12-11-19(15-23(29)26(30)36-5)18-7-9-20(10-8-18)38(33,34)28-3;2*1-5-12-36-26(32)29-21-13-16(2)23(35-4)15-20(21)24(30)28-11-10-18(14-22(28)25(29)31)17-6-8-19(9-7-17)37(33,34)27-3/h6-11,14,16,23,26,28H,1,12-13,15H2,2-5H3;5-9,13-15,22,25,27,31H,1,10-12H2,2-4H3;5-10,13,15,22,25,27,31H,1,11-12,14H2,2-4H3/t23-,26?;2*22-,25?/m000/s1.

What are the key properties of prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1596.82 g/mol, XLogP of 8.67, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 159749487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).