(3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C31H46ClN3O4 — CID 147324269

About (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 147324269) has the molecular formula C31H46ClN3O4 and a molecular weight of 560.18 g/mol. Its IUPAC name is (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 147324269
• Molecular Formula: C31H46ClN3O4
• Molecular Weight: 560.18 g/mol
• Exact Mass: 559.32
• IUPAC Name: (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• SMILES: CCC(C)N(Cc1cc(CCCOC)cc(CCCOC)c1Cl)C(=O)[C@H]1CNCCC1c1ccn(C)c(=O)c1
• InChI: InChI=1S/C31H46ClN3O4/c1-6-22(2)35(31(37)28-20-33-13-11-27(28)24-12-14-34(3)29(36)19-24)21-26-18-23(9-7-15-38-4)17-25(30(26)32)10-8-16-39-5/h12,14,17-19,22,27-28,33H,6-11,13,15-16,20-21H2,1-5H3/t22?,27?,28-/m0/s1
• InChIKey: DAKIARMVGYOAOL-SUIMDOTNSA-N
• XLogP: 4.72
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.18
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 147324269) is (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is CCC(C)N(Cc1cc(CCCOC)cc(CCCOC)c1Cl)C(=O)[C@H]1CNCCC1c1ccn(C)c(=O)c1.

What is the InChIKey of (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The InChIKey is DAKIARMVGYOAOL-SUIMDOTNSA-N. The full InChI is InChI=1S/C31H46ClN3O4/c1-6-22(2)35(31(37)28-20-33-13-11-27(28)24-12-14-34(3)29(36)19-24)21-26-18-23(9-7-15-38-4)17-25(30(26)32)10-8-16-39-5/h12,14,17-19,22,27-28,33H,6-11,13,15-16,20-21H2,1-5H3/t22?,27?,28-/m0/s1.

What are the key properties of (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

(3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 560.18 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-butan-2-yl-N-[[2-chloro-3,5-bis(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 147324269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).