(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid

C47H52ClN5O10 — CID 138611719

IUPAC(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid
SMILESCOc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)O)C(OC1CCCCO1)[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C47H52ClN5O10/c1-49-16-18-50(19-17-49)47(58)62-38-25-36-43(33-13-6-5-12-32(33)38)31(26-48)28-51(36)41(54)14-9-21-60-40-24-35-34(23-39(40)59-2)44(55)52-27-30-11-4-3-10-29(30)22-37(52)45(53(35)46(56)57)63-42-15-7-8-20-61-42/h3-6,10-13,23-25,31,37,42,45H,7-9,14-22,26-28H2,1-2H3,(H,56,57)/t31-,37+,42?,45?/m1/s1
InChIKeyLLQYKVIPPPPIAQ-QOLLIPPBSA-N
MW882.41 g/mol
LogP7.06
Rot. Bonds10

About (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 138611719) has the molecular formula C47H52ClN5O10 and a molecular weight of 882.41 g/mol. Its IUPAC name is (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid
PubChem CID138611719
Molecular FormulaC47H52ClN5O10
Molecular Weight882.41 g/mol
Exact Mass881.34
IUPAC Name(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid
SMILESCOc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)O)C(OC1CCCCO1)[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C47H52ClN5O10/c1-49-16-18-50(19-17-49)47(58)62-38-25-36-43(33-13-6-5-12-32(33)38)31(26-48)28-51(36)41(54)14-9-21-60-40-24-35-34(23-39(40)59-2)44(55)52-27-30-11-4-3-10-29(30)22-37(52)45(53(35)46(56)57)63-42-15-7-8-20-61-42/h3-6,10-13,23-25,31,37,42,45H,7-9,14-22,26-28H2,1-2H3,(H,56,57)/t31-,37+,42?,45?/m1/s1
InChIKeyLLQYKVIPPPPIAQ-QOLLIPPBSA-N
XLogP7.06
TPSA150.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.41
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid?
The IUPAC name of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid (CID 138611719) is (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid.
What is the SMILES notation for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid?
The canonical SMILES for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid is COc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)O)C(OC1CCCCO1)[C@@H]1Cc3ccccc3CN1C2=O.
What is the InChIKey of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid?
The InChIKey is LLQYKVIPPPPIAQ-QOLLIPPBSA-N. The full InChI is InChI=1S/C47H52ClN5O10/c1-49-16-18-50(19-17-49)47(58)62-38-25-36-43(33-13-6-5-12-32(33)38)31(26-48)28-51(36)41(54)14-9-21-60-40-24-35-34(23-39(40)59-2)44(55)52-27-30-11-4-3-10-29(30)22-37(52)45(53(35)46(56)57)63-42-15-7-8-20-61-42/h3-6,10-13,23-25,31,37,42,45H,7-9,14-22,26-28H2,1-2H3,(H,56,57)/t31-,37+,42?,45?/m1/s1.
What are the key properties of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid?
(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 882.41 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 138611719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).