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

C17H24N4O2 — CID 56885637

IUPAC(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)c3cccnn3)CC[C@H]21
InChIInChI=1S/C17H24N4O2/c1-2-3-10-21-15-8-11-20(12-13(15)6-7-16(21)22)17(23)14-5-4-9-18-19-14/h4-5,9,13,15H,2-3,6-8,10-12H2,1H3/t13-,15+/m0/s1
InChIKeyKLXOMFRKMMTNTK-DZGCQCFKSA-N
MW316.40 g/mol
LogP1.73
Rot. Bonds4

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

(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56885637) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56885637
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)c3cccnn3)CC[C@H]21
InChIInChI=1S/C17H24N4O2/c1-2-3-10-21-15-8-11-20(12-13(15)6-7-16(21)22)17(23)14-5-4-9-18-19-14/h4-5,9,13,15H,2-3,6-8,10-12H2,1H3/t13-,15+/m0/s1
InChIKeyKLXOMFRKMMTNTK-DZGCQCFKSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908673
(4aS,8aR)-1-butyl-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908507
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
(4aS,8aR)-1-butyl-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56909236
(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882378
(4aS,8aR)-6-(2-ethylpyrazole-3-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903159
(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56909036
(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56916742
(4aR,8aS)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632194
(4aS,8aR)-6-(1-methylbenzotriazole-5-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897582
(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[4-(4-methylphenyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56852465

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56885637) is (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(C(=O)c3cccnn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KLXOMFRKMMTNTK-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-3-10-21-15-8-11-20(12-13(15)6-7-16(21)22)17(23)14-5-4-9-18-19-14/h4-5,9,13,15H,2-3,6-8,10-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56885637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).