3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride

C23H32ClN3O4 — CID 172913198

IUPAC3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride
SMILESCOc1ccc(CCn2ccc(C)c(C(=O)N3CCCC(CN)C3)c2=O)cc1OC.Cl
InChIInChI=1S/C23H31N3O4.ClH/c1-16-8-11-25(12-9-17-6-7-19(29-2)20(13-17)30-3)22(27)21(16)23(28)26-10-4-5-18(14-24)15-26;/h6-8,11,13,18H,4-5,9-10,12,14-15,24H2,1-3H3;1H
InChIKeyLZNGSFWAUDWKOV-UHFFFAOYSA-N
MW449.98 g/mol
LogP2.65
Rot. Bonds7

About 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride

3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride (PubChem CID 172913198) has the molecular formula C23H32ClN3O4 and a molecular weight of 449.98 g/mol. Its IUPAC name is 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride
PubChem CID172913198
Molecular FormulaC23H32ClN3O4
Molecular Weight449.98 g/mol
Exact Mass449.21
IUPAC Name3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride
SMILESCOc1ccc(CCn2ccc(C)c(C(=O)N3CCCC(CN)C3)c2=O)cc1OC.Cl
InChIInChI=1S/C23H31N3O4.ClH/c1-16-8-11-25(12-9-17-6-7-19(29-2)20(13-17)30-3)22(27)21(16)23(28)26-10-4-5-18(14-24)15-26;/h6-8,11,13,18H,4-5,9-10,12,14-15,24H2,1-3H3;1H
InChIKeyLZNGSFWAUDWKOV-UHFFFAOYSA-N
XLogP2.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride with MolForge

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Related Compounds

3-(3-aminopyrrolidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
CID 172666418
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-1,2-oxazolidine-2-carbonyl)-4-methylpyridin-2-one
CID 172671942
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
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]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172667725
4-methyl-3-[3-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-(2-phenylethyl)pyridin-2-one
CID 172655374
[3-(aminomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 119464934
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
[3-(aminomethyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
CID 119464967
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methoxypropan-2-yl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172662289

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride?
The IUPAC name of 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride (CID 172913198) is 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride.
What is the SMILES notation for 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride?
The canonical SMILES for 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride is COc1ccc(CCn2ccc(C)c(C(=O)N3CCCC(CN)C3)c2=O)cc1OC.Cl.
What is the InChIKey of 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride?
The InChIKey is LZNGSFWAUDWKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4.ClH/c1-16-8-11-25(12-9-17-6-7-19(29-2)20(13-17)30-3)22(27)21(16)23(28)26-10-4-5-18(14-24)15-26;/h6-8,11,13,18H,4-5,9-10,12,14-15,24H2,1-3H3;1H.
What are the key properties of 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride?
3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride has a molecular weight of 449.98 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride is sourced from PubChem (CID 172913198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).