(3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide

C29H40N2O5 — CID 42641334

About (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide (PubChem CID 42641334) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide
• PubChem CID: 42641334
• Molecular Formula: C29H40N2O5
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.29
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccccc2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C29H40N2O5/c1-34-14-6-7-22-17-23(19-26(18-22)36-16-15-35-2)21-31(25-10-11-25)28(32)27-20-30-13-12-29(27,33)24-8-4-3-5-9-24/h3-5,8-9,17-19,25,27,30,33H,6-7,10-16,20-21H2,1-2H3/t27-,29+/m1/s1
• InChIKey: NHXKTRMFQYHBQT-PXJZQJOASA-N
• XLogP: 3.28
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
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 (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide (CID 42641334) is (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccccc2)C2CC2)cc(OCCOC)c1.

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

The InChIKey is NHXKTRMFQYHBQT-PXJZQJOASA-N. The full InChI is InChI=1S/C29H40N2O5/c1-34-14-6-7-22-17-23(19-26(18-22)36-16-15-35-2)21-31(25-10-11-25)28(32)27-20-30-13-12-29(27,33)24-8-4-3-5-9-24/h3-5,8-9,17-19,25,27,30,33H,6-7,10-16,20-21H2,1-2H3/t27-,29+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide has a molecular weight of 496.65 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 42641334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).