1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone

C18H26N2OS — CID 30956859

IUPAC1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc1
InChIInChI=1S/C18H26N2OS/c1-19-11-9-17-15(13-19)4-3-10-20(17)18(21)12-14-5-7-16(22-2)8-6-14/h5-8,15,17H,3-4,9-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyURYMJATULWODEA-WBVHZDCISA-N
MW318.49 g/mol
LogP2.89
Rot. Bonds3

About 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone

1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone (PubChem CID 30956859) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
PubChem CID30956859
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc1
InChIInChI=1S/C18H26N2OS/c1-19-11-9-17-15(13-19)4-3-10-20(17)18(21)12-14-5-7-16(22-2)8-6-14/h5-8,15,17H,3-4,9-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyURYMJATULWODEA-WBVHZDCISA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone with MolForge

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Related Compounds

(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 26341449
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 142924961
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 126466227
(4aS,8aR)-N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100893934
1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 133133657
2-(4-methylsulfanylphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 70755072
N-cyclopentyl-4-[2-(4-methylsulfanylphenyl)acetyl]piperazine-1-carboxamide
CID 110813116
N-(4-ethyl-3-fluorophenyl)-2-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)-2-oxoacetamide
CID 86818176

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone (CID 30956859) is 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone is CSc1ccc(CC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc1.
What is the InChIKey of 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The InChIKey is URYMJATULWODEA-WBVHZDCISA-N. The full InChI is InChI=1S/C18H26N2OS/c1-19-11-9-17-15(13-19)4-3-10-20(17)18(21)12-14-5-7-16(22-2)8-6-14/h5-8,15,17H,3-4,9-13H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone has a molecular weight of 318.49 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 30956859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).