3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one

C21H32N2O4 — CID 102564849

IUPAC3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one
SMILESCOCCCn1c(C)cc(C)c(C(=O)N2CCC3(O)CCCCC3C2)c1=O
InChIInChI=1S/C21H32N2O4/c1-15-13-16(2)23(10-6-12-27-3)20(25)18(15)19(24)22-11-9-21(26)8-5-4-7-17(21)14-22/h13,17,26H,4-12,14H2,1-3H3
InChIKeyDLNKKEDUTKWTDB-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.27
Rot. Bonds5

About 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one

3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one (PubChem CID 102564849) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one
PubChem CID102564849
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one
SMILESCOCCCn1c(C)cc(C)c(C(=O)N2CCC3(O)CCCCC3C2)c1=O
InChIInChI=1S/C21H32N2O4/c1-15-13-16(2)23(10-6-12-27-3)20(25)18(15)19(24)22-11-9-21(26)8-5-4-7-17(21)14-22/h13,17,26H,4-12,14H2,1-3H3
InChIKeyDLNKKEDUTKWTDB-UHFFFAOYSA-N
XLogP2.27
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
CID 110208111
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one
CID 125427639
2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 124735256
1-(2-methoxyethyl)-4,6-dimethyl-3-(piperazine-1-carbonyl)pyridin-2-one
CID 82525678
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone
CID 110007826
5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid
CID 104607770
3-[4-(1-hydroxycyclopropyl)piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
CID 138384043
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone
CID 11875760
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone
CID 81095354
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-methylpyrazol-3-yl)methanone
CID 81098298
5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one
CID 136886998
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089

Frequently Asked Questions

What is the IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one?
The IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one (CID 102564849) is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one.
What is the SMILES notation for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one?
The canonical SMILES for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one is COCCCn1c(C)cc(C)c(C(=O)N2CCC3(O)CCCCC3C2)c1=O.
What is the InChIKey of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one?
The InChIKey is DLNKKEDUTKWTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-15-13-16(2)23(10-6-12-27-3)20(25)18(15)19(24)22-11-9-21(26)8-5-4-7-17(21)14-22/h13,17,26H,4-12,14H2,1-3H3.
What are the key properties of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one?
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one has a molecular weight of 376.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one is sourced from PubChem (CID 102564849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).