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

C17H26N4O2 — CID 164631147

IUPAC(4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21
InChIInChI=1S/C17H26N4O2/c1-12(2)6-10-21-15-7-9-20(11-13(15)3-4-16(21)22)17(23)14-5-8-18-19-14/h5,8,12-13,15H,3-4,6-7,9-11H2,1-2H3,(H,18,19)/t13-,15+/m1/s1
InChIKeySTVYKOBHXIBEFL-HIFRSBDPSA-N
MW318.42 g/mol
LogP1.91
Rot. Bonds4

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

(4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164631147) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164631147
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21
InChIInChI=1S/C17H26N4O2/c1-12(2)6-10-21-15-7-9-20(11-13(15)3-4-16(21)22)17(23)14-5-8-18-19-14/h5,8,12-13,15H,3-4,6-7,9-11H2,1-2H3,(H,18,19)/t13-,15+/m1/s1
InChIKeySTVYKOBHXIBEFL-HIFRSBDPSA-N
XLogP1.91
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-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)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164631147) is (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is STVYKOBHXIBEFL-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12(2)6-10-21-15-7-9-20(11-13(15)3-4-16(21)22)17(23)14-5-8-18-19-14/h5,8,12-13,15H,3-4,6-7,9-11H2,1-2H3,(H,18,19)/t13-,15+/m1/s1.
What are the key properties of (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(3-methylbutyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164631147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).