N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide

C19H28N4O3 — CID 72847982

IUPACN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2c[nH]c(C)cc2=O)CN1CC=C(C)C
InChIInChI=1S/C19H28N4O3/c1-5-20-19(26)16-9-14(11-23(16)7-6-12(2)3)22-18(25)15-10-21-13(4)8-17(15)24/h6,8,10,14,16H,5,7,9,11H2,1-4H3,(H,20,26)(H,21,24)(H,22,25)/t14-,16-/m0/s1
InChIKeyAMEBNVSIHKBCLC-HOCLYGCPSA-N
MW360.46 g/mol
LogP0.96
Rot. Bonds6

About N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide

N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 72847982) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
PubChem CID72847982
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2c[nH]c(C)cc2=O)CN1CC=C(C)C
InChIInChI=1S/C19H28N4O3/c1-5-20-19(26)16-9-14(11-23(16)7-6-12(2)3)22-18(25)15-10-21-13(4)8-17(15)24/h6,8,10,14,16H,5,7,9,11H2,1-4H3,(H,20,26)(H,21,24)(H,22,25)/t14-,16-/m0/s1
InChIKeyAMEBNVSIHKBCLC-HOCLYGCPSA-N
XLogP0.96
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-amino-1-[(2-hydroxy-5,6,7,8-tetrahydro-3-quinolinyl)carbonyl]-N-isopropyl-2-pyrrolidinecarboxamide
CID 56702131
(4R)-4-amino-N,N-diethyl-1-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-L-prolinamide
CID 56706238
(2S,4R)-4-amino-1-[(2-hydroxy-5,6,7,8-tetrahydro-3-quinolinyl)carbonyl]-N-isopropyl-2-pyrrolidinecarboxamide
CID 56721221
(2S,4S)-4-amino-N,N-diethyl-1-[(2-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2-pyrrolidinecarboxamide
CID 56721747
N-{(3R,5S)-1-acetyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
CID 72857517
N-cyclopropyl-2-ethyl-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-methyl-4-oxopyridine-3-carboxamide
CID 42372234
N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 118782015
N-[2-(butylamino)-2-oxoethyl]-N,1,6-trimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 121501886
6-methyl-4-oxo-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyridine-3-carboxamide
CID 127391213
N-cyclopropyl-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
CID 45178377
N,2-diethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
CID 45182859
N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
CID 50964429

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide (CID 72847982) is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)c2c[nH]c(C)cc2=O)CN1CC=C(C)C.
What is the InChIKey of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is AMEBNVSIHKBCLC-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-5-20-19(26)16-9-14(11-23(16)7-6-12(2)3)22-18(25)15-10-21-13(4)8-17(15)24/h6,8,10,14,16H,5,7,9,11H2,1-4H3,(H,20,26)(H,21,24)(H,22,25)/t14-,16-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide?
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 72847982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).