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

C18H28N4O2 — CID 164629299

IUPAC(4aR,8aS)-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+/m1/s1
InChIKeyLSYVYTRMNWHQPV-CVEARBPZSA-N
MW332.45 g/mol
LogP1.68
Rot. Bonds5

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

(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164629299) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (4aR,8aS)-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(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164629299
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(4aR,8aS)-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+/m1/s1
InChIKeyLSYVYTRMNWHQPV-CVEARBPZSA-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 (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-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 (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164629299) is (4aR,8aS)-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 (4aR,8aS)-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 (4aR,8aS)-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 (4aR,8aS)-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-CVEARBPZSA-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+/m1/s1.
What are the key properties of (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-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 (4aR,8aS)-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 164629299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).