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

C15H22N4O2 — CID 164641531

IUPAC(4aR,8aS)-1-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21
InChIInChI=1S/C15H22N4O2/c1-2-8-19-13-6-9-18(10-11(13)3-4-14(19)20)15(21)12-5-7-16-17-12/h5,7,11,13H,2-4,6,8-10H2,1H3,(H,16,17)/t11-,13+/m1/s1
InChIKeyWJSURKFRVYBURE-YPMHNXCESA-N
MW290.37 g/mol
LogP1.27
Rot. Bonds3

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

(4aR,8aS)-1-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164641531) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is (4aR,8aS)-1-propyl-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-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164641531
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name(4aR,8aS)-1-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21
InChIInChI=1S/C15H22N4O2/c1-2-8-19-13-6-9-18(10-11(13)3-4-14(19)20)15(21)12-5-7-16-17-12/h5,7,11,13H,2-4,6,8-10H2,1H3,(H,16,17)/t11-,13+/m1/s1
InChIKeyWJSURKFRVYBURE-YPMHNXCESA-N
XLogP1.27
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-propyl-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-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164641531) is (4aR,8aS)-1-propyl-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-propyl-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-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WJSURKFRVYBURE-YPMHNXCESA-N. The full InChI is InChI=1S/C15H22N4O2/c1-2-8-19-13-6-9-18(10-11(13)3-4-14(19)20)15(21)12-5-7-16-17-12/h5,7,11,13H,2-4,6,8-10H2,1H3,(H,16,17)/t11-,13+/m1/s1.
What are the key properties of (4aR,8aS)-1-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 290.37 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-propyl-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164641531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).