4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide

C44H37ClN4O7S2 — CID 164715922

About 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide

4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide (PubChem CID 164715922) has the molecular formula C44H37ClN4O7S2 and a molecular weight of 833.39 g/mol. Its IUPAC name is 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide
• PubChem CID: 164715922
• Molecular Formula: C44H37ClN4O7S2
• Molecular Weight: 833.39 g/mol
• Exact Mass: 832.18
• IUPAC Name: 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5c(C(=O)N6C[C@@H](CCl)c7c6cc(O)c6ccccc76)sc6ccccc56)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C44H37ClN4O7S2/c1-46-58(53,54)29-13-11-25(12-14-29)26-15-16-48-28(17-26)22-47-35-19-39(38(55-2)18-33(35)43(48)51)56-24-34-31-8-5-6-10-40(31)57-42(34)44(52)49-23-27(21-45)41-32-9-4-3-7-30(32)37(50)20-36(41)49/h3-15,18-20,22,27-28,46,50H,16-17,21,23-24H2,1-2H3/t27-,28+/m1/s1
• InChIKey: VKQYQBUODRJTFR-IZLXSDGUSA-N
• XLogP: 8.25
• TPSA: 137.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.39
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide (CID 164715922) is 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5c(C(=O)N6C[C@@H](CCl)c7c6cc(O)c6ccccc76)sc6ccccc56)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide?

The InChIKey is VKQYQBUODRJTFR-IZLXSDGUSA-N. The full InChI is InChI=1S/C44H37ClN4O7S2/c1-46-58(53,54)29-13-11-25(12-14-29)26-15-16-48-28(17-26)22-47-35-19-39(38(55-2)18-33(35)43(48)51)56-24-34-31-8-5-6-10-40(31)57-42(34)44(52)49-23-27(21-45)41-32-9-4-3-7-30(32)37(50)20-36(41)49/h3-15,18-20,22,27-28,46,50H,16-17,21,23-24H2,1-2H3/t27-,28+/m1/s1.

What are the key properties of 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide?

4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide has a molecular weight of 833.39 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 164715922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).