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

C42H45N3O9 — CID 174159933

About (6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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 174159933) has the molecular formula C42H45N3O9 and a molecular weight of 735.83 g/mol. Its IUPAC name is (6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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: 174159933
• Molecular Formula: C42H45N3O9
• Molecular Weight: 735.83 g/mol
• Exact Mass: 735.32
• IUPAC Name: (6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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: COc1ccc2c(c1O[C@H](CC(=O)N1C[C@@H](C)c3c1cc(O)c1ccccc31)c1ccccc1)C(=O)N1CCCC[C@H]1C(OC1CCCCO1)N2C(=O)O
• InChI: InChI=1S/C42H45N3O9/c1-25-24-44(31-22-32(46)27-14-6-7-15-28(27)37(25)31)35(47)23-34(26-12-4-3-5-13-26)53-39-33(51-2)19-18-29-38(39)40(48)43-20-10-8-16-30(43)41(45(29)42(49)50)54-36-17-9-11-21-52-36/h3-7,12-15,18-19,22,25,30,34,36,41,46H,8-11,16-17,20-21,23-24H2,1-2H3,(H,49,50)/t25-,30+,34-,36?,41?/m1/s1
• InChIKey: LQYGTEHJFRVQOK-CQKAANPRSA-N
• XLogP: 7.58
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.83
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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 174159933) is (6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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 COc1ccc2c(c1O[C@H](CC(=O)N1C[C@@H](C)c3c1cc(O)c1ccccc31)c1ccccc1)C(=O)N1CCCC[C@H]1C(OC1CCCCO1)N2C(=O)O.

What is the InChIKey of (6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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 LQYGTEHJFRVQOK-CQKAANPRSA-N. The full InChI is InChI=1S/C42H45N3O9/c1-25-24-44(31-22-32(46)27-14-6-7-15-28(27)37(25)31)35(47)23-34(26-12-4-3-5-13-26)53-39-33(51-2)19-18-29-38(39)40(48)43-20-10-8-16-30(43)41(45(29)42(49)50)54-36-17-9-11-21-52-36/h3-7,12-15,18-19,22,25,30,34,36,41,46H,8-11,16-17,20-21,23-24H2,1-2H3,(H,49,50)/t25-,30+,34-,36?,41?/m1/s1.

What are the key properties of (6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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 735.83 g/mol, XLogP of 7.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-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 174159933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).