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

C28H39N3O4 — CID 118282126

IUPAC(3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCC[C@H]1C=C(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)C=C(C(C)=O)C1
InChIInChI=1S/C28H39N3O4/c1-19(32)23-14-20(5-4-12-35-3)13-21(15-23)18-31(24-6-7-24)28(34)26-17-29-10-8-25(26)22-9-11-30(2)27(33)16-22/h9,11,13,15-16,20,24-26,29H,4-8,10,12,14,17-18H2,1-3H3/t20-,25+,26-/m0/s1
InChIKeyZONFKRCIHKOWTP-LZYPDUGYSA-N
MW481.64 g/mol
LogP2.96
Rot. Bonds10

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

(3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 118282126) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID118282126
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name(3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCC[C@H]1C=C(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)C=C(C(C)=O)C1
InChIInChI=1S/C28H39N3O4/c1-19(32)23-14-20(5-4-12-35-3)13-21(15-23)18-31(24-6-7-24)28(34)26-17-29-10-8-25(26)22-9-11-30(2)27(33)16-22/h9,11,13,15-16,20,24-26,29H,4-8,10,12,14,17-18H2,1-3H3/t20-,25+,26-/m0/s1
InChIKeyZONFKRCIHKOWTP-LZYPDUGYSA-N
XLogP2.96
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 118282126) is (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCC[C@H]1C=C(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)C=C(C(C)=O)C1.
What is the InChIKey of (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is ZONFKRCIHKOWTP-LZYPDUGYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-19(32)23-14-20(5-4-12-35-3)13-21(15-23)18-31(24-6-7-24)28(34)26-17-29-10-8-25(26)22-9-11-30(2)27(33)16-22/h9,11,13,15-16,20,24-26,29H,4-8,10,12,14,17-18H2,1-3H3/t20-,25+,26-/m0/s1.
What are the key properties of (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[(3R)-5-acetyl-3-(3-methoxypropyl)cyclohexa-1,5-dien-1-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 118282126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).