ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

C29H41N5O4 — CID 169214931

About ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 169214931) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
• PubChem CID: 169214931
• Molecular Formula: C29H41N5O4
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.32
• IUPAC Name: ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
• SMILES: CCOC(=O)Cn1cc(NC(=O)[C@H]2CCCN(c3cncc(CCNCC4CCCCC4)c3)C2)ccc1=O
• InChI: InChI=1S/C29H41N5O4/c1-2-38-28(36)21-34-20-25(10-11-27(34)35)32-29(37)24-9-6-14-33(19-24)26-15-23(17-31-18-26)12-13-30-16-22-7-4-3-5-8-22/h10-11,15,17-18,20,22,24,30H,2-9,12-14,16,19,21H2,1H3,(H,32,37)/t24-/m0/s1
• InChIKey: WDTHLVXRSNOXIF-DEOSSOPVSA-N
• XLogP: 3.37
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
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 ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?

The IUPAC name of ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (CID 169214931) is ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.

What is the SMILES notation for ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?

The canonical SMILES for ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1cc(NC(=O)[C@H]2CCCN(c3cncc(CCNCC4CCCCC4)c3)C2)ccc1=O.

What is the InChIKey of ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?

The InChIKey is WDTHLVXRSNOXIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-2-38-28(36)21-34-20-25(10-11-27(34)35)32-29(37)24-9-6-14-33(19-24)26-15-23(17-31-18-26)12-13-30-16-22-7-4-3-5-8-22/h10-11,15,17-18,20,22,24,30H,2-9,12-14,16,19,21H2,1H3,(H,32,37)/t24-/m0/s1.

What are the key properties of ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?

ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 523.68 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 169214931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).