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

C18H28N4OS — CID 56918896

IUPAC(4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1cnc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCSC)C2)nc1
InChIInChI=1S/C18H28N4OS/c1-3-14-11-19-18(20-12-14)21-9-7-16-15(13-21)5-6-17(23)22(16)8-4-10-24-2/h11-12,15-16H,3-10,13H2,1-2H3/t15-,16+/m0/s1
InChIKeyWBSVDGMGKPEAQN-JKSUJKDBSA-N
MW348.52 g/mol
LogP2.61
Rot. Bonds6

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

(4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56918896) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56918896
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name(4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1cnc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCSC)C2)nc1
InChIInChI=1S/C18H28N4OS/c1-3-14-11-19-18(20-12-14)21-9-7-16-15(13-21)5-6-17(23)22(16)8-4-10-24-2/h11-12,15-16H,3-10,13H2,1-2H3/t15-,16+/m0/s1
InChIKeyWBSVDGMGKPEAQN-JKSUJKDBSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56918896) is (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCc1cnc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCSC)C2)nc1.
What is the InChIKey of (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WBSVDGMGKPEAQN-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-3-14-11-19-18(20-12-14)21-9-7-16-15(13-21)5-6-17(23)22(16)8-4-10-24-2/h11-12,15-16H,3-10,13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 348.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56918896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).