4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile

C21H29N5O — CID 70748439

IUPAC4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile
SMILESC=CCN1CCC2(CCC1=O)CN(c1nc(C)cc(C)c1C#N)CCN2C
InChIInChI=1S/C21H29N5O/c1-5-9-25-10-8-21(7-6-19(25)27)15-26(12-11-24(21)4)20-18(14-22)16(2)13-17(3)23-20/h5,13H,1,6-12,15H2,2-4H3
InChIKeyCCHXBGAMGSIAGE-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.26
Rot. Bonds3

About 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile

4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile (PubChem CID 70748439) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile
PubChem CID70748439
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile
SMILESC=CCN1CCC2(CCC1=O)CN(c1nc(C)cc(C)c1C#N)CCN2C
InChIInChI=1S/C21H29N5O/c1-5-9-25-10-8-21(7-6-19(25)27)15-26(12-11-24(21)4)20-18(14-22)16(2)13-17(3)23-20/h5,13H,1,6-12,15H2,2-4H3
InChIKeyCCHXBGAMGSIAGE-UHFFFAOYSA-N
XLogP2.26
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile 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 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile (CID 70748439) is 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile is C=CCN1CCC2(CCC1=O)CN(c1nc(C)cc(C)c1C#N)CCN2C.
What is the InChIKey of 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile?
The InChIKey is CCHXBGAMGSIAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-5-9-25-10-8-21(7-6-19(25)27)15-26(12-11-24(21)4)20-18(14-22)16(2)13-17(3)23-20/h5,13H,1,6-12,15H2,2-4H3.
What are the key properties of 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile?
4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile has a molecular weight of 367.50 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 70748439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).