4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile

C23H27N5O — CID 70720638

IUPAC4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1
InChIInChI=1S/C23H27N5O/c1-17-13-18(2)26-22(20(17)14-24)27-11-7-23(8-12-27)6-3-21(29)28(16-23)15-19-4-9-25-10-5-19/h4-5,9-10,13H,3,6-8,11-12,15-16H2,1-2H3
InChIKeyJHBLDHRTBWOXHW-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.37
Rot. Bonds3

About 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile

4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile (PubChem CID 70720638) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
PubChem CID70720638
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1
InChIInChI=1S/C23H27N5O/c1-17-13-18(2)26-22(20(17)14-24)27-11-7-23(8-12-27)6-3-21(29)28(16-23)15-19-4-9-25-10-5-19/h4-5,9-10,13H,3,6-8,11-12,15-16H2,1-2H3
InChIKeyJHBLDHRTBWOXHW-UHFFFAOYSA-N
XLogP3.37
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-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-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile (CID 70720638) is 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1.
What is the InChIKey of 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile?
The InChIKey is JHBLDHRTBWOXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17-13-18(2)26-22(20(17)14-24)27-11-7-23(8-12-27)6-3-21(29)28(16-23)15-19-4-9-25-10-5-19/h4-5,9-10,13H,3,6-8,11-12,15-16H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.37, 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-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 70720638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).