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

C17H26N4O3 — CID 56903993

IUPAC(4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1
InChIInChI=1S/C17H26N4O3/c1-19-11-14(10-18-19)17(24)20-8-6-15-13(12-20)4-5-16(23)21(15)7-2-3-9-22/h10-11,13,15,22H,2-9,12H2,1H3/t13-,15+/m0/s1
InChIKeyFVQPJWOKGVTKTR-DZGCQCFKSA-N
MW334.42 g/mol
LogP0.65
Rot. Bonds5

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

(4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56903993) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56903993
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1
InChIInChI=1S/C17H26N4O3/c1-19-11-14(10-18-19)17(24)20-8-6-15-13(12-20)4-5-16(23)21(15)7-2-3-9-22/h10-11,13,15,22H,2-9,12H2,1H3/t13-,15+/m0/s1
InChIKeyFVQPJWOKGVTKTR-DZGCQCFKSA-N
XLogP0.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56903993) is (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1.
What is the InChIKey of (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FVQPJWOKGVTKTR-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-19-11-14(10-18-19)17(24)20-8-6-15-13(12-20)4-5-16(23)21(15)7-2-3-9-22/h10-11,13,15,22H,2-9,12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56903993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).