N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide

C27H31N3O4 — CID 42499416

IUPACN-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C27H31N3O4/c1-2-3-13-28-26(32)23-18-29(17-22-12-8-15-34-22)19-24(25(23)31)27(33)30-14-7-11-21(16-30)20-9-5-4-6-10-20/h4-6,8-10,12,15,18-19,21H,2-3,7,11,13-14,16-17H2,1H3,(H,28,32)/t21-/m1/s1
InChIKeyYGHKRHMTOWTAEE-OAQYLSRUSA-N
MW461.56 g/mol
LogP4.04
Rot. Bonds8

About N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide

N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 42499416) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID42499416
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C27H31N3O4/c1-2-3-13-28-26(32)23-18-29(17-22-12-8-15-34-22)19-24(25(23)31)27(33)30-14-7-11-21(16-30)20-9-5-4-6-10-20/h4-6,8-10,12,15,18-19,21H,2-3,7,11,13-14,16-17H2,1H3,(H,28,32)/t21-/m1/s1
InChIKeyYGHKRHMTOWTAEE-OAQYLSRUSA-N
XLogP4.04
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-(3-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 45230297
5-N-butyl-3-N-(cyclopropylmethyl)-1-(furan-2-ylmethyl)-4-oxo-3-N-propylpyridine-3,5-dicarboxamide
CID 42501865
3-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-N-butyl-1-(furan-2-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
CID 26352660
1-butan-2-yl-N-(furan-2-ylmethyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 45238070
5-N-butyl-3-N-[1-(4-fluorophenyl)ethyl]-1-(furan-2-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
CID 45169942
3-[(3S)-1-benzoylpiperidin-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 92872465
furan-2-yl-[(3S)-3-phenylpiperidin-1-yl]methanone
CID 740547
4-[(3R)-1-(furan-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
CID 97203993
N-butyl-1-cyclohexyl-5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-oxopyridine-3-carboxamide
CID 26317253
furan-2-yl-(3-phenylazepan-1-yl)methanone
CID 90608497
N-butyl-3-[1-(4-methoxybenzoyl)piperidin-3-yl]benzamide
CID 46333958
N-(furan-2-ylmethyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239969

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide (CID 42499416) is N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide is CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O.
What is the InChIKey of N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is YGHKRHMTOWTAEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-2-3-13-28-26(32)23-18-29(17-22-12-8-15-34-22)19-24(25(23)31)27(33)30-14-7-11-21(16-30)20-9-5-4-6-10-20/h4-6,8-10,12,15,18-19,21H,2-3,7,11,13-14,16-17H2,1H3,(H,28,32)/t21-/m1/s1.
What are the key properties of N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide?
N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-[(3S)-3-phenylpiperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 42499416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).