[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate

C28H42N2O4 — CID 88852476

About [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate

[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate (PubChem CID 88852476) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate.

Molecular Properties

• Compound Name: [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate
• PubChem CID: 88852476
• Molecular Formula: C28H42N2O4
• Molecular Weight: 470.65 g/mol
• Exact Mass: 470.31
• IUPAC Name: [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate
• SMILES: CC1(CC(=O)ONC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1
• InChI: InChI=1S/C28H42N2O4/c1-28(16-10-5-11-17-28)19-25(31)34-29-26(32)23-18-22-14-8-2-3-9-15-24(22)30(27(23)33)20-21-12-6-4-7-13-21/h18,21H,2-17,19-20H2,1H3,(H,29,32)
• InChIKey: GBEWZLJADAIZAP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate?

The IUPAC name of [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate (CID 88852476) is [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate.

What is the SMILES notation for [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate?

The canonical SMILES for [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate is CC1(CC(=O)ONC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1.

What is the InChIKey of [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate?

The InChIKey is GBEWZLJADAIZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-28(16-10-5-11-17-28)19-25(31)34-29-26(32)23-18-22-14-8-2-3-9-15-24(22)30(27(23)33)20-21-12-6-4-7-13-21/h18,21H,2-17,19-20H2,1H3,(H,29,32).

What are the key properties of [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate?

[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate has a molecular weight of 470.65 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate is sourced from PubChem (CID 88852476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).