1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide

C22H29N3O5 — CID 172667725

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1ccc(CCn2ccc(C)c(C(=O)N[C@@H]3CN(C)C[C@H]3O)c2=O)cc1OC
InChIInChI=1S/C22H29N3O5/c1-14-7-9-25(10-8-15-5-6-18(29-3)19(11-15)30-4)22(28)20(14)21(27)23-16-12-24(2)13-17(16)26/h5-7,9,11,16-17,26H,8,10,12-13H2,1-4H3,(H,23,27)/t16-,17-/m1/s1
InChIKeyFXIRKZSZEWLKKY-IAGOWNOFSA-N
MW415.49 g/mol
LogP0.82
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide (PubChem CID 172667725) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide
PubChem CID172667725
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1ccc(CCn2ccc(C)c(C(=O)N[C@@H]3CN(C)C[C@H]3O)c2=O)cc1OC
InChIInChI=1S/C22H29N3O5/c1-14-7-9-25(10-8-15-5-6-18(29-3)19(11-15)30-4)22(28)20(14)21(27)23-16-12-24(2)13-17(16)26/h5-7,9,11,16-17,26H,8,10,12-13H2,1-4H3,(H,23,27)/t16-,17-/m1/s1
InChIKeyFXIRKZSZEWLKKY-IAGOWNOFSA-N
XLogP0.82
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-piperidin-4-ylpyridine-3-carboxamide;hydrochloride
CID 172909818
methyl 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonyl]amino]acetate
CID 172669782
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-(1-methylimidazol-2-yl)-2-oxopyridine-3-carboxamide
CID 172656387
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 172661146
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methoxypropan-2-yl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172662289
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-1,2-oxazolidine-2-carbonyl)-4-methylpyridin-2-one
CID 172671942
3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
CID 172666418
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
3-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
CID 172661851
methyl 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-3-pyridinyl]acetate
CID 54707837
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide (CID 172667725) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide is COc1ccc(CCn2ccc(C)c(C(=O)N[C@@H]3CN(C)C[C@H]3O)c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is FXIRKZSZEWLKKY-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14-7-9-25(10-8-15-5-6-18(29-3)19(11-15)30-4)22(28)20(14)21(27)23-16-12-24(2)13-17(16)26/h5-7,9,11,16-17,26H,8,10,12-13H2,1-4H3,(H,23,27)/t16-,17-/m1/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 172667725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).