4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride

C15H19ClN4O — CID 118417161

IUPAC4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride
SMILESCN1CN(c2ccc(C#N)cc2)C2(CCNCC2)C1=O.Cl
InChIInChI=1S/C15H18N4O.ClH/c1-18-11-19(13-4-2-12(10-16)3-5-13)15(14(18)20)6-8-17-9-7-15;/h2-5,17H,6-9,11H2,1H3;1H
InChIKeyQQRJKHSCUCGNAH-UHFFFAOYSA-N
MW306.80 g/mol
LogP1.34
Rot. Bonds1

About 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride

4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride (PubChem CID 118417161) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride
PubChem CID118417161
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride
SMILESCN1CN(c2ccc(C#N)cc2)C2(CCNCC2)C1=O.Cl
InChIInChI=1S/C15H18N4O.ClH/c1-18-11-19(13-4-2-12(10-16)3-5-13)15(14(18)20)6-8-17-9-7-15;/h2-5,17H,6-9,11H2,1H3;1H
InChIKeyQQRJKHSCUCGNAH-UHFFFAOYSA-N
XLogP1.34
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride?
The IUPAC name of 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride (CID 118417161) is 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride is CN1CN(c2ccc(C#N)cc2)C2(CCNCC2)C1=O.Cl.
What is the InChIKey of 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride?
The InChIKey is QQRJKHSCUCGNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.ClH/c1-18-11-19(13-4-2-12(10-16)3-5-13)15(14(18)20)6-8-17-9-7-15;/h2-5,17H,6-9,11H2,1H3;1H.
What are the key properties of 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride?
4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride has a molecular weight of 306.80 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 118417161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).