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

C17H26N4OS — CID 56893419

IUPAC(4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCSCCCN1C(=O)CC[C@H]2CN(c3ccc(C)nn3)CC[C@H]21
InChIInChI=1S/C17H26N4OS/c1-13-4-6-16(19-18-13)20-10-8-15-14(12-20)5-7-17(22)21(15)9-3-11-23-2/h4,6,14-15H,3,5,7-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyHJYCKCFOQXLFTM-LSDHHAIUSA-N
MW334.49 g/mol
LogP2.36
Rot. Bonds5

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

(4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56893419) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56893419
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name(4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCSCCCN1C(=O)CC[C@H]2CN(c3ccc(C)nn3)CC[C@H]21
InChIInChI=1S/C17H26N4OS/c1-13-4-6-16(19-18-13)20-10-8-15-14(12-20)5-7-17(22)21(15)9-3-11-23-2/h4,6,14-15H,3,5,7-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyHJYCKCFOQXLFTM-LSDHHAIUSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.36
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-(6-methylpyridazin-3-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-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56893419) is (4aS,8aR)-6-(6-methylpyridazin-3-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-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CSCCCN1C(=O)CC[C@H]2CN(c3ccc(C)nn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HJYCKCFOQXLFTM-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-13-4-6-16(19-18-13)20-10-8-15-14(12-20)5-7-17(22)21(15)9-3-11-23-2/h4,6,14-15H,3,5,7-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.49 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56893419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).