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

C32H33N3O8S — CID 164715872

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

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 164715872) has the molecular formula C32H33N3O8S and a molecular weight of 619.70 g/mol. Its IUPAC name is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 164715872
• Molecular Formula: C32H33N3O8S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.20
• IUPAC Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1O
• InChI: InChI=1S/C32H33N3O8S/c1-4-16-42-32(38)35-26-19-29(43-20-21-8-6-5-7-9-21)28(41-3)18-25(26)30(36)34-15-14-23(17-27(34)31(35)37)22-10-12-24(13-11-22)44(39,40)33-2/h4-14,18-19,27,31,33,37H,1,15-17,20H2,2-3H3/t27-,31?/m0/s1
• InChIKey: IQXVFRPSHUPESD-LMUZMDBKSA-N
• XLogP: 3.94
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	3.94
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 (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 164715872) is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

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

The canonical SMILES for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1O.

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

The InChIKey is IQXVFRPSHUPESD-LMUZMDBKSA-N. The full InChI is InChI=1S/C32H33N3O8S/c1-4-16-42-32(38)35-26-19-29(43-20-21-8-6-5-7-9-21)28(41-3)18-25(26)30(36)34-15-14-23(17-27(34)31(35)37)22-10-12-24(13-11-22)44(39,40)33-2/h4-14,18-19,27,31,33,37H,1,15-17,20H2,2-3H3/t27-,31?/m0/s1.

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

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 619.70 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 164715872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).