(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C43H54ClN5O7 — CID 158129176

About (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 158129176) has the molecular formula C43H54ClN5O7 and a molecular weight of 788.39 g/mol. Its IUPAC name is (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 158129176
• Molecular Formula: C43H54ClN5O7
• Molecular Weight: 788.39 g/mol
• Exact Mass: 787.37
• IUPAC Name: (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: Cc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OCC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)C(C)C)C(O)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C43H54ClN5O7/c1-27(2)41(52)49-34-22-36(28(3)21-32(34)42(53)47-15-10-13-33(47)43(49)54)55-20-9-5-6-14-38(50)48-25-29(24-44)40-31-12-8-7-11-30(31)37(23-35(40)48)56-26-39(51)46-18-16-45(4)17-19-46/h7-8,11-12,21-23,27,29,33,43,54H,5-6,9-10,13-20,24-26H2,1-4H3/t29-,33+,43?/m1/s1
• InChIKey: SRGGFCKTNFYCLB-ZYLCIQLFSA-N
• XLogP: 5.54
• TPSA: 123.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.39
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 158129176) is (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OCC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)C(C)C)C(O)[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is SRGGFCKTNFYCLB-ZYLCIQLFSA-N. The full InChI is InChI=1S/C43H54ClN5O7/c1-27(2)41(52)49-34-22-36(28(3)21-32(34)42(53)47-15-10-13-33(47)43(49)54)55-20-9-5-6-14-38(50)48-25-29(24-44)40-31-12-8-7-11-30(31)37(23-35(40)48)56-26-39(51)46-18-16-45(4)17-19-46/h7-8,11-12,21-23,27,29,33,43,54H,5-6,9-10,13-20,24-26H2,1-4H3/t29-,33+,43?/m1/s1.

What are the key properties of (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 788.39 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 158129176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).