(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C29H41N3O5 — CID 56668837

About (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 56668837) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 56668837
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C29H41N3O5/c1-31-11-9-23(18-28(31)33)26-8-10-30-19-27(26)29(34)32(24-6-7-24)20-22-15-21(5-4-12-35-2)16-25(17-22)37-14-13-36-3/h9,11,15-18,24,26-27,30H,4-8,10,12-14,19-20H2,1-3H3/t26-,27+/m1/s1
• InChIKey: IRWKEOYYPLGNSR-SXOMAYOGSA-N
• XLogP: 2.87
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 56668837) is (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1.

What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The InChIKey is IRWKEOYYPLGNSR-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-31-11-9-23(18-28(31)33)26-8-10-30-19-27(26)29(34)32(24-6-7-24)20-22-15-21(5-4-12-35-2)16-25(17-22)37-14-13-36-3/h9,11,15-18,24,26-27,30H,4-8,10,12-14,19-20H2,1-3H3/t26-,27+/m1/s1.

What are the key properties of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 511.66 g/mol, XLogP of 2.87, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 56668837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).