(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

C28H40N2O9 — CID 135351207

About (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

(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 (PubChem CID 135351207) has the molecular formula C28H40N2O9 and a molecular weight of 548.63 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135351207
• Molecular Formula: C28H40N2O9
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.27
• IUPAC Name: (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
• SMILES: CCOC(=O)CCCCCOc1cc2c(cc1OC)C(=O)N1CCCC[C@H]1C(OC1CCCCO1)N2C(=O)O
• InChI: InChI=1S/C28H40N2O9/c1-3-36-24(31)12-5-4-9-15-37-23-18-21-19(17-22(23)35-2)26(32)29-14-8-6-11-20(29)27(30(21)28(33)34)39-25-13-7-10-16-38-25/h17-18,20,25,27H,3-16H2,1-2H3,(H,33,34)/t20-,25?,27?/m0/s1
• InChIKey: ZKVPAVUNCIQLAP-LAWLFLRMSA-N
• XLogP: 4.56
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCOC(=O)CCCCCOc1cc2c(cc1OC)C(=O)N1CCCC[C@H]1C(OC1CCCCO1)N2C(=O)O.

What is the InChIKey of (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?

The InChIKey is ZKVPAVUNCIQLAP-LAWLFLRMSA-N. The full InChI is InChI=1S/C28H40N2O9/c1-3-36-24(31)12-5-4-9-15-37-23-18-21-19(17-22(23)35-2)26(32)29-14-8-6-11-20(29)27(30(21)28(33)34)39-25-13-7-10-16-38-25/h17-18,20,25,27H,3-16H2,1-2H3,(H,33,34)/t20-,25?,27?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 548.63 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135351207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).