(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C23H32N2O8 — CID 135351136

IUPAC(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
SMILESCCOC(=O)CCCCCOc1cc2c(cc1OC)C(=O)N1CCCC[C@H]1C(O)N2C(=O)O
InChIInChI=1S/C23H32N2O8/c1-3-32-20(26)10-5-4-8-12-33-19-14-17-15(13-18(19)31-2)21(27)24-11-7-6-9-16(24)22(28)25(17)23(29)30/h13-14,16,22,28H,3-12H2,1-2H3,(H,29,30)/t16-,22?/m0/s1
InChIKeyRQNLLUZOOOARAA-CISYCMJJSA-N
MW464.52 g/mol
LogP3.01
Rot. Bonds9

About (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 135351136) has the molecular formula C23H32N2O8 and a molecular weight of 464.52 g/mol. Its IUPAC name is (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
PubChem CID135351136
Molecular FormulaC23H32N2O8
Molecular Weight464.52 g/mol
Exact Mass464.22
IUPAC Name(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
SMILESCCOC(=O)CCCCCOc1cc2c(cc1OC)C(=O)N1CCCC[C@H]1C(O)N2C(=O)O
InChIInChI=1S/C23H32N2O8/c1-3-32-20(26)10-5-4-8-12-33-19-14-17-15(13-18(19)31-2)21(27)24-11-7-6-9-16(24)22(28)25(17)23(29)30/h13-14,16,22,28H,3-12H2,1-2H3,(H,29,30)/t16-,22?/m0/s1
InChIKeyRQNLLUZOOOARAA-CISYCMJJSA-N
XLogP3.01
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid with MolForge

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Related Compounds

prop-2-enyl 3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640086
3-[5-[(5-carboxy-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 172786597
(6aS)-3-(6-ethoxy-6-oxohexoxy)-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 135351207
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 11103931
5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid
CID 101111493
3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 175745941
prop-2-enyl 6-hydroxy-2,3-dimethoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013834
(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 121254526
benzyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58757589
(6aS)-3-[3-[[(6aS)-5-carboxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 130327627
(6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351225
(6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 130327895

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The IUPAC name of (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 135351136) is (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-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-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The canonical SMILES for (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is CCOC(=O)CCCCCOc1cc2c(cc1OC)C(=O)N1CCCC[C@H]1C(O)N2C(=O)O.
What is the InChIKey of (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The InChIKey is RQNLLUZOOOARAA-CISYCMJJSA-N. The full InChI is InChI=1S/C23H32N2O8/c1-3-32-20(26)10-5-4-8-12-33-19-14-17-15(13-18(19)31-2)21(27)24-11-7-6-9-16(24)22(28)25(17)23(29)30/h13-14,16,22,28H,3-12H2,1-2H3,(H,29,30)/t16-,22?/m0/s1.
What are the key properties of (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 135351136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).