3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one

C23H29N3O4 — CID 172672964

IUPAC3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
SMILESCOc1ccc(CCn2ccc(C)c(C(=O)N3[C@@H]4CC[C@H]3[C@H](N)C4)c2=O)cc1OC
InChIInChI=1S/C23H29N3O4/c1-14-8-10-25(11-9-15-4-7-19(29-2)20(12-15)30-3)22(27)21(14)23(28)26-16-5-6-18(26)17(24)13-16/h4,7-8,10,12,16-18H,5-6,9,11,13,24H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyXXYZXJHABAJPEL-KURKYZTESA-N
MW411.50 g/mol
LogP2.12
Rot. Bonds6

About 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one

3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one (PubChem CID 172672964) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
PubChem CID172672964
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one
SMILESCOc1ccc(CCn2ccc(C)c(C(=O)N3[C@@H]4CC[C@H]3[C@H](N)C4)c2=O)cc1OC
InChIInChI=1S/C23H29N3O4/c1-14-8-10-25(11-9-15-4-7-19(29-2)20(12-15)30-3)22(27)21(14)23(28)26-16-5-6-18(26)17(24)13-16/h4,7-8,10,12,16-18H,5-6,9,11,13,24H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyXXYZXJHABAJPEL-KURKYZTESA-N
XLogP2.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one 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
3-[3-(aminomethyl)piperidine-1-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one;hydrochloride
CID 172913198
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-1,2-oxazolidine-2-carbonyl)-4-methylpyridin-2-one
CID 172671942
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
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R,4R)-4-hydroxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172667725
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-(1-methoxypropan-2-yl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172662289
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-(1-methylimidazol-2-yl)-2-oxopyridine-3-carboxamide
CID 172656387
2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615901
methyl 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-3-pyridinyl]acetate
CID 54707837

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one?
The IUPAC name of 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) is 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one.
What is the SMILES notation for 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one?
The canonical SMILES for 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one is COc1ccc(CCn2ccc(C)c(C(=O)N3[C@@H]4CC[C@H]3[C@H](N)C4)c2=O)cc1OC.
What is the InChIKey of 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one?
The InChIKey is XXYZXJHABAJPEL-KURKYZTESA-N. The full InChI is InChI=1S/C23H29N3O4/c1-14-8-10-25(11-9-15-4-7-19(29-2)20(12-15)30-3)22(27)21(14)23(28)26-16-5-6-18(26)17(24)13-16/h4,7-8,10,12,16-18H,5-6,9,11,13,24H2,1-3H3/t16-,17-,18+/m1/s1.
What are the key properties of 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one?
3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one has a molecular weight of 411.50 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylpyridin-2-one is sourced from PubChem (CID 172672964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).