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

C16H22N4O3 — CID 56886692

IUPAC(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(=O)[nH]n3)CC[C@H]21
InChIInChI=1S/C16H22N4O3/c1-2-8-20-13-7-9-19(10-11(13)3-6-15(20)22)16(23)12-4-5-14(21)18-17-12/h4-5,11,13H,2-3,6-10H2,1H3,(H,18,21)/t11-,13+/m0/s1
InChIKeyGXUFAADLUFEBQZ-WCQYABFASA-N
MW318.38 g/mol
LogP0.63
Rot. Bonds3

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

(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56886692) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56886692
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(=O)[nH]n3)CC[C@H]21
InChIInChI=1S/C16H22N4O3/c1-2-8-20-13-7-9-19(10-11(13)3-6-15(20)22)16(23)12-4-5-14(21)18-17-12/h4-5,11,13H,2-3,6-10H2,1H3,(H,18,21)/t11-,13+/m0/s1
InChIKeyGXUFAADLUFEBQZ-WCQYABFASA-N
XLogP0.63
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110143133
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
(4aS,8aR)-6-(1-methylbenzotriazole-5-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897582
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
(4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164630375
(4aS,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70784528
3-(4-propylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 103720325
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914731
(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-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
(3S)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559122
(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559121

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (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) is (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(=O)[nH]n3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GXUFAADLUFEBQZ-WCQYABFASA-N. The full InChI is InChI=1S/C16H22N4O3/c1-2-8-20-13-7-9-19(10-11(13)3-6-15(20)22)16(23)12-4-5-14(21)18-17-12/h4-5,11,13H,2-3,6-10H2,1H3,(H,18,21)/t11-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 318.38 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56886692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).