3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile

C21H31N5O — CID 133373131

IUPAC3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c(C#N)c1CC
InChIInChI=1S/C21H31N5O/c1-3-17-18(15-22)20(24-23-19(17)4-2)25-13-9-16(10-14-25)21(27)26-11-7-5-6-8-12-26/h16H,3-14H2,1-2H3
InChIKeyUWILVHZSMJBMGU-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.09
Rot. Bonds4

About 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile

3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133373131) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133373131
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c(C#N)c1CC
InChIInChI=1S/C21H31N5O/c1-3-17-18(15-22)20(24-23-19(17)4-2)25-13-9-16(10-14-25)21(27)26-11-7-5-6-8-12-26/h16H,3-14H2,1-2H3
InChIKeyUWILVHZSMJBMGU-UHFFFAOYSA-N
XLogP3.09
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyano-5,6-diethylpyridazin-3-yl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 133360980
3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133360096
3-(3,4-dihydroxypyrrolidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 106669370
3-(3-aminopiperidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80515008
2-[1-(4-cyano-5,6-diethylpyridazin-3-yl)azetidin-3-yl]propanoic acid
CID 116681863
N-[1-(4-cyano-5,6-diethylpyridazin-3-yl)piperidin-4-yl]-2-fluorobenzamide
CID 133373932
3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80510131
5,6-diethyl-3-[4-[(S)-hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile
CID 99778820
5,6-diethyl-3-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]pyridazine-4-carbonitrile
CID 133360812
5,6-diethyl-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133359835
5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133373943
4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396507

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile (CID 133373131) is 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c(C#N)c1CC.
What is the InChIKey of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is UWILVHZSMJBMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-3-17-18(15-22)20(24-23-19(17)4-2)25-13-9-16(10-14-25)21(27)26-11-7-5-6-8-12-26/h16H,3-14H2,1-2H3.
What are the key properties of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 369.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133373131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).