4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C82H84Cl2N8O19S2 — CID 165026706

About 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 165026706) has the molecular formula C82H84Cl2N8O19S2 and a molecular weight of 1620.65 g/mol. Its IUPAC name is 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 165026706
• Molecular Formula: C82H84Cl2N8O19S2
• Molecular Weight: 1620.65 g/mol
• Exact Mass: 1618.47
• IUPAC Name: 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCOCCC(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1O.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCOCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C43H45ClN4O11S.C39H39ClN4O8S/c1-4-16-59-43(53)48-33-23-38(58-19-18-57-17-14-39(50)47-25-28(24-44)40-31-8-6-5-7-30(31)36(49)22-34(40)47)37(56-3)21-32(33)41(51)46-15-13-27(20-35(46)42(48)52)26-9-11-29(12-10-26)60(54,55)45-2;1-41-53(48,49)28-9-7-24(8-10-28)25-11-13-43-27(17-25)22-42-32-19-36(35(50-2)18-31(32)39(43)47)52-16-15-51-14-12-37(46)44-23-26(21-40)38-30-6-4-3-5-29(30)34(45)20-33(38)44/h4-13,21-23,28,35,42,45,49,52H,1,14-20,24-25H2,2-3H3;3-11,18-20,22,26-27,41,45H,12-17,21,23H2,1-2H3/t28-,35+,42?;26-,27+/m11/s1
• InChIKey: LZTGMWYPZYMXNI-YKLRCXGSSA-N
• XLogP: 11.01
• TPSA: 331.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.65
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 165026706) is 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCOCCC(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1O.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCOCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is LZTGMWYPZYMXNI-YKLRCXGSSA-N. The full InChI is InChI=1S/C43H45ClN4O11S.C39H39ClN4O8S/c1-4-16-59-43(53)48-33-23-38(58-19-18-57-17-14-39(50)47-25-28(24-44)40-31-8-6-5-7-30(31)36(49)22-34(40)47)37(56-3)21-32(33)41(51)46-15-13-27(20-35(46)42(48)52)26-9-11-29(12-10-26)60(54,55)45-2;1-41-53(48,49)28-9-7-24(8-10-28)25-11-13-43-27(17-25)22-42-32-19-36(35(50-2)18-31(32)39(43)47)52-16-15-51-14-12-37(46)44-23-26(21-40)38-30-6-4-3-5-29(30)34(45)20-33(38)44/h4-13,21-23,28,35,42,45,49,52H,1,14-20,24-25H2,2-3H3;3-11,18-20,22,26-27,41,45H,12-17,21,23H2,1-2H3/t28-,35+,42?;26-,27+/m11/s1.

What are the key properties of 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1620.65 g/mol, XLogP of 11.01, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 165026706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).