[(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol

C20H34N4OS — CID 56890092

IUPAC[(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
SMILESCCc1nccc(CN2CC[C@H]3N(CCCSC)CCC[C@]3(CO)C2)n1
InChIInChI=1S/C20H34N4OS/c1-3-19-21-9-6-17(22-19)14-23-12-7-18-20(15-23,16-25)8-4-10-24(18)11-5-13-26-2/h6,9,18,25H,3-5,7-8,10-16H2,1-2H3/t18-,20-/m1/s1
InChIKeyXNCOOVQSBAANIF-UYAOXDASSA-N
MW378.59 g/mol
LogP2.44
Rot. Bonds8

About [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol

[(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol (PubChem CID 56890092) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
PubChem CID56890092
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC Name[(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
SMILESCCc1nccc(CN2CC[C@H]3N(CCCSC)CCC[C@]3(CO)C2)n1
InChIInChI=1S/C20H34N4OS/c1-3-19-21-9-6-17(22-19)14-23-12-7-18-20(15-23,16-25)8-4-10-24(18)11-5-13-26-2/h6,9,18,25H,3-5,7-8,10-16H2,1-2H3/t18-,20-/m1/s1
InChIKeyXNCOOVQSBAANIF-UYAOXDASSA-N
XLogP2.44
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol (CID 56890092) is [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol is CCc1nccc(CN2CC[C@H]3N(CCCSC)CCC[C@]3(CO)C2)n1.
What is the InChIKey of [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The InChIKey is XNCOOVQSBAANIF-UYAOXDASSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-3-19-21-9-6-17(22-19)14-23-12-7-18-20(15-23,16-25)8-4-10-24(18)11-5-13-26-2/h6,9,18,25H,3-5,7-8,10-16H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
[(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol has a molecular weight of 378.59 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 56890092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).