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

C18H28N4O2 — CID 56894358

IUPAC(4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cnc(C)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1
InChIInChI=1S/C18H28N4O2/c1-13-11-19-14(2)18(20-13)21-9-7-16-15(12-21)5-6-17(24)22(16)8-3-4-10-23/h11,15-16,23H,3-10,12H2,1-2H3/t15-,16+/m0/s1
InChIKeyLSYVYTRMNWHQPV-JKSUJKDBSA-N
MW332.45 g/mol
LogP1.68
Rot. Bonds5

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

(4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56894358) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56894358
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cnc(C)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1
InChIInChI=1S/C18H28N4O2/c1-13-11-19-14(2)18(20-13)21-9-7-16-15(12-21)5-6-17(24)22(16)8-3-4-10-23/h11,15-16,23H,3-10,12H2,1-2H3/t15-,16+/m0/s1
InChIKeyLSYVYTRMNWHQPV-JKSUJKDBSA-N
XLogP1.68
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-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-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56894358) is (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cnc(C)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1.
What is the InChIKey of (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LSYVYTRMNWHQPV-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-11-19-14(2)18(20-13)21-9-7-16-15(12-21)5-6-17(24)22(16)8-3-4-10-23/h11,15-16,23H,3-10,12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 332.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56894358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).