3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile

C14H18N4 — CID 80510301

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1N1CCCC2CCCCC21
InChIInChI=1S/C14H18N4/c15-10-12-7-8-16-17-14(12)18-9-3-5-11-4-1-2-6-13(11)18/h7-8,11,13H,1-6,9H2
InChIKeyVOFRUJVJZGKSEB-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.51
Rot. Bonds1

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile (PubChem CID 80510301) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile
PubChem CID80510301
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1N1CCCC2CCCCC21
InChIInChI=1S/C14H18N4/c15-10-12-7-8-16-17-14(12)18-9-3-5-11-4-1-2-6-13(11)18/h7-8,11,13H,1-6,9H2
InChIKeyVOFRUJVJZGKSEB-UHFFFAOYSA-N
XLogP2.51
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridazine-4-carbonitrile
CID 103195560
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-aminopyridine-4-carbonitrile
CID 82813269
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile
CID 112755060
1-(4-cyanopyridazin-3-yl)-N-methylpiperidine-2-carboxamide
CID 80510373
2-(2-cyclopentylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 61064395
6-methyl-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166291681
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile
CID 80510057
1-(4-cyanopyridazin-3-yl)piperidine-3-carboxylic acid
CID 80507826
3-(3-hydroxypyrrolidin-1-yl)pyridazine-4-carbonitrile
CID 80509512
2-(2-phenylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 51313680
3-[4-(aminomethyl)piperidin-1-yl]pyridazine-4-carbonitrile
CID 80515322

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile (CID 80510301) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile is N#Cc1ccnnc1N1CCCC2CCCCC21.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile?
The InChIKey is VOFRUJVJZGKSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c15-10-12-7-8-16-17-14(12)18-9-3-5-11-4-1-2-6-13(11)18/h7-8,11,13H,1-6,9H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile has a molecular weight of 242.33 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridazine-4-carbonitrile is sourced from PubChem (CID 80510301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).