1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid

C29H43N3O5 — CID 70695982

About 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid

1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid (PubChem CID 70695982) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid
• PubChem CID: 70695982
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C29H43N3O5/c1-29(2,28(37)31-16-14-21(15-17-31)27(35)36)30-25(33)23-18-22-12-8-3-4-9-13-24(22)32(26(23)34)19-20-10-6-5-7-11-20/h18,20-21H,3-17,19H2,1-2H3,(H,30,33)(H,35,36)
• InChIKey: BHENDAXILJTYPX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid (CID 70695982) is 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid?

The InChIKey is BHENDAXILJTYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-29(2,28(37)31-16-14-21(15-17-31)27(35)36)30-25(33)23-18-22-12-8-3-4-9-13-24(22)32(26(23)34)19-20-10-6-5-7-11-20/h18,20-21H,3-17,19H2,1-2H3,(H,30,33)(H,35,36).

What are the key properties of 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid?

1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid has a molecular weight of 513.68 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70695982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).