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

C32H39N3O3 — CID 56683889

IUPAC(3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(-c2ccccc2)c1
InChIInChI=1S/C32H39N3O3/c1-34-15-13-26(20-31(34)36)29-12-14-33-21-30(29)32(37)35(28-10-11-28)22-24-17-23(7-6-16-38-2)18-27(19-24)25-8-4-3-5-9-25/h3-5,8-9,13,15,17-20,28-30,33H,6-7,10-12,14,16,21-22H2,1-2H3/t29-,30+/m1/s1
InChIKeyJVIJZLPTVSWJDD-IHLOFXLRSA-N
MW513.68 g/mol
LogP4.52
Rot. Bonds10

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

(3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 56683889) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID56683889
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(-c2ccccc2)c1
InChIInChI=1S/C32H39N3O3/c1-34-15-13-26(20-31(34)36)29-12-14-33-21-30(29)32(37)35(28-10-11-28)22-24-17-23(7-6-16-38-2)18-27(19-24)25-8-4-3-5-9-25/h3-5,8-9,13,15,17-20,28-30,33H,6-7,10-12,14,16,21-22H2,1-2H3/t29-,30+/m1/s1
InChIKeyJVIJZLPTVSWJDD-IHLOFXLRSA-N
XLogP4.52
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 56683889) is (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]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(-c2ccccc2)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is JVIJZLPTVSWJDD-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-34-15-13-26(20-31(34)36)29-12-14-33-21-30(29)32(37)35(28-10-11-28)22-24-17-23(7-6-16-38-2)18-27(19-24)25-8-4-3-5-9-25/h3-5,8-9,13,15,17-20,28-30,33H,6-7,10-12,14,16,21-22H2,1-2H3/t29-,30+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 513.68 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-phenylphenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 56683889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).