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

C30H42N2O6 — CID 42641674

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

(3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 42641674) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide
• PubChem CID: 42641674
• Molecular Formula: C30H42N2O6
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.30
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(OC)c2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C30H42N2O6/c1-35-13-5-6-22-16-23(18-27(17-22)38-15-14-36-2)21-32(25-9-10-25)29(33)28-20-31-12-11-30(28,34)24-7-4-8-26(19-24)37-3/h4,7-8,16-19,25,28,31,34H,5-6,9-15,20-21H2,1-3H3/t28-,30+/m1/s1
• InChIKey: HGUHENQPTCHQJU-DGPALRBDSA-N
• XLogP: 3.29
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide (CID 42641674) is (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(OC)c2)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-(3-methoxyphenyl)piperidine-3-carboxamide?

The InChIKey is HGUHENQPTCHQJU-DGPALRBDSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-35-13-5-6-22-16-23(18-27(17-22)38-15-14-36-2)21-32(25-9-10-25)29(33)28-20-31-12-11-30(28,34)24-7-4-8-26(19-24)37-3/h4,7-8,16-19,25,28,31,34H,5-6,9-15,20-21H2,1-3H3/t28-,30+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 526.67 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 42641674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).