3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one

C21H27N3O4 — CID 172666418

IUPAC3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
SMILESCOc1ccc(CCn2ccc(C)c(C(=O)N3CCC(N)C3)c2=O)cc1OC
InChIInChI=1S/C21H27N3O4/c1-14-6-9-23(10-7-15-4-5-17(27-2)18(12-15)28-3)20(25)19(14)21(26)24-11-8-16(22)13-24/h4-6,9,12,16H,7-8,10-11,13,22H2,1-3H3
InChIKeyKUUSLKDPSNRBCH-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.59
Rot. Bonds6

About 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one

3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one (PubChem CID 172666418) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
PubChem CID172666418
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
SMILESCOc1ccc(CCn2ccc(C)c(C(=O)N3CCC(N)C3)c2=O)cc1OC
InChIInChI=1S/C21H27N3O4/c1-14-6-9-23(10-7-15-4-5-17(27-2)18(12-15)28-3)20(25)19(14)21(26)24-11-8-16(22)13-24/h4-6,9,12,16H,7-8,10-11,13,22H2,1-3H3
InChIKeyKUUSLKDPSNRBCH-UHFFFAOYSA-N
XLogP1.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride
CID 172913198
3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
CID 172672964
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-1,2-oxazolidine-2-carbonyl)-4-methylpyridin-2-one
CID 172671942
3-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
CID 172661851
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172667725
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-piperidin-4-ylpyridine-3-carboxamide;hydrochloride
CID 172909818
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 172661146
methyl 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonyl]amino]acetate
CID 172669782
4-(4-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119376087
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methoxypropan-2-yl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172662289
[(3R)-3-aminopyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 129462233
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-(1-methylimidazol-2-yl)-2-oxopyridine-3-carboxamide
CID 172656387

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one?
The IUPAC name of 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one (CID 172666418) is 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one.
What is the SMILES notation for 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one?
The canonical SMILES for 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one is COc1ccc(CCn2ccc(C)c(C(=O)N3CCC(N)C3)c2=O)cc1OC.
What is the InChIKey of 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one?
The InChIKey is KUUSLKDPSNRBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-6-9-23(10-7-15-4-5-17(27-2)18(12-15)28-3)20(25)19(14)21(26)24-11-8-16(22)13-24/h4-6,9,12,16H,7-8,10-11,13,22H2,1-3H3.
What are the key properties of 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one?
3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one has a molecular weight of 385.46 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one is sourced from PubChem (CID 172666418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).