6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one

C22H27N3O2S — CID 75271656

IUPAC6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(CSC2NC(=O)C3CN(Cc4ccccc4)CCC3N2)c1
InChIInChI=1S/C22H27N3O2S/c1-27-18-9-5-8-17(12-18)15-28-22-23-20-10-11-25(14-19(20)21(26)24-22)13-16-6-3-2-4-7-16/h2-9,12,19-20,22-23H,10-11,13-15H2,1H3,(H,24,26)
InChIKeyLSWXLMCUIVTOAR-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.82
Rot. Bonds6

About 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 75271656) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID75271656
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(CSC2NC(=O)C3CN(Cc4ccccc4)CCC3N2)c1
InChIInChI=1S/C22H27N3O2S/c1-27-18-9-5-8-17(12-18)15-28-22-23-20-10-11-25(14-19(20)21(26)24-22)13-16-6-3-2-4-7-16/h2-9,12,19-20,22-23H,10-11,13-15H2,1H3,(H,24,26)
InChIKeyLSWXLMCUIVTOAR-UHFFFAOYSA-N
XLogP2.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 75271319
2-[(6-benzyl-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 78262195
2-[[6-[(4-fluorophenyl)methyl]-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 75157928
1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
CID 161060195
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 73220655
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one (CID 75271656) is 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one is COc1cccc(CSC2NC(=O)C3CN(Cc4ccccc4)CCC3N2)c1.
What is the InChIKey of 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LSWXLMCUIVTOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-27-18-9-5-8-17(12-18)15-28-22-23-20-10-11-25(14-19(20)21(26)24-22)13-16-6-3-2-4-7-16/h2-9,12,19-20,22-23H,10-11,13-15H2,1H3,(H,24,26).
What are the key properties of 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 397.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 75271656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).