(6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C49H51ClN4O9 — CID 138611712

About (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 138611712) has the molecular formula C49H51ClN4O9 and a molecular weight of 875.42 g/mol. Its IUPAC name is (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 138611712
• Molecular Formula: C49H51ClN4O9
• Molecular Weight: 875.42 g/mol
• Exact Mass: 874.33
• IUPAC Name: (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: COc1cc2c(cc1OCc1cccc(CC(=O)N3C[C@@H](CCl)c4c3cc(OCc3ccc(N)cc3)c3ccccc43)c1)N(C(=O)O)C(OC1CCCCO1)[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C49H51ClN4O9/c1-59-42-23-37-39(54(49(57)58)48(63-45-14-5-7-20-60-45)38-13-4-6-19-52(38)47(37)56)24-43(42)62-29-32-10-8-9-31(21-32)22-44(55)53-27-33(26-50)46-36-12-3-2-11-35(36)41(25-40(46)53)61-28-30-15-17-34(51)18-16-30/h2-3,8-12,15-18,21,23-25,33,38,45,48H,4-7,13-14,19-20,22,26-29,51H2,1H3,(H,57,58)/t33-,38+,45?,48?/m1/s1
• InChIKey: AFVYNLYNBIWJIP-SUOUADQOSA-N
• XLogP: 8.86
• TPSA: 153.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.42
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 138611712) is (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is COc1cc2c(cc1OCc1cccc(CC(=O)N3C[C@@H](CCl)c4c3cc(OCc3ccc(N)cc3)c3ccccc43)c1)N(C(=O)O)C(OC1CCCCO1)[C@@H]1CCCCN1C2=O.

What is the InChIKey of (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is AFVYNLYNBIWJIP-SUOUADQOSA-N. The full InChI is InChI=1S/C49H51ClN4O9/c1-59-42-23-37-39(54(49(57)58)48(63-45-14-5-7-20-60-45)38-13-4-6-19-52(38)47(37)56)24-43(42)62-29-32-10-8-9-31(21-32)22-44(55)53-27-33(26-50)46-36-12-3-2-11-35(36)41(25-40(46)53)61-28-30-15-17-34(51)18-16-30/h2-3,8-12,15-18,21,23-25,33,38,45,48H,4-7,13-14,19-20,22,26-29,51H2,1H3,(H,57,58)/t33-,38+,45?,48?/m1/s1.

What are the key properties of (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

(6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 875.42 g/mol, XLogP of 8.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 138611712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).