1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone

C17H25N3O2S — CID 72880211

IUPAC1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC[C@@]2(O)CCN(Cc3cccnc3)C[C@H]2C1
InChIInChI=1S/C17H25N3O2S/c1-23-13-16(21)20-8-5-17(22)4-7-19(11-15(17)12-20)10-14-3-2-6-18-9-14/h2-3,6,9,15,22H,4-5,7-8,10-13H2,1H3/t15-,17-/m0/s1
InChIKeyFQJQOHKYUWDVIB-RDJZCZTQSA-N
MW335.47 g/mol
LogP1.23
Rot. Bonds4

About 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone

1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone (PubChem CID 72880211) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
PubChem CID72880211
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC[C@@]2(O)CCN(Cc3cccnc3)C[C@H]2C1
InChIInChI=1S/C17H25N3O2S/c1-23-13-16(21)20-8-5-17(22)4-7-19(11-15(17)12-20)10-14-3-2-6-18-9-14/h2-3,6,9,15,22H,4-5,7-8,10-13H2,1H3/t15-,17-/m0/s1
InChIKeyFQJQOHKYUWDVIB-RDJZCZTQSA-N
XLogP1.23
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone with MolForge

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Related Compounds

(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 72878418
1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
CID 134071620
[(4aR,8aR)-4a-hydroxy-7-[(3-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72899974
1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
CID 72922487
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
(3-hydroxycyclobutyl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 131686523
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 115276739
1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
CID 124875248
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985
(2R)-N,N-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 97325846
(4,4-difluoropiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
CID 155975853

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone (CID 72880211) is 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone is CSCC(=O)N1CC[C@@]2(O)CCN(Cc3cccnc3)C[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The InChIKey is FQJQOHKYUWDVIB-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-23-13-16(21)20-8-5-17(22)4-7-19(11-15(17)12-20)10-14-3-2-6-18-9-14/h2-3,6,9,15,22H,4-5,7-8,10-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone has a molecular weight of 335.47 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 72880211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).