4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile

C31H30N6O — CID 176574125

IUPAC4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile
SMILESCC1=C=CC(C)=C(c2nc3cc(N4CCC4)ncc3[nH]2)C=C1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C31H30N6O/c1-20-4-5-21(2)26(31(38)37-14-10-24(11-15-37)23-8-6-22(18-32)7-9-23)16-25(20)30-34-27-17-29(36-12-3-13-36)33-19-28(27)35-30/h4,6-9,16-17,19,24H,3,10-15H2,1-2H3,(H,34,35)
InChIKeyNWXVYQBZNRADOQ-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.26
Rot. Bonds4

About 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile

4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile (PubChem CID 176574125) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile
PubChem CID176574125
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile
SMILESCC1=C=CC(C)=C(c2nc3cc(N4CCC4)ncc3[nH]2)C=C1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C31H30N6O/c1-20-4-5-21(2)26(31(38)37-14-10-24(11-15-37)23-8-6-22(18-32)7-9-23)16-25(20)30-34-27-17-29(36-12-3-13-36)33-19-28(27)35-30/h4,6-9,16-17,19,24H,3,10-15H2,1-2H3,(H,34,35)
InChIKeyNWXVYQBZNRADOQ-UHFFFAOYSA-N
XLogP5.26
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile 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-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile (CID 176574125) is 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile is CC1=C=CC(C)=C(c2nc3cc(N4CCC4)ncc3[nH]2)C=C1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile?
The InChIKey is NWXVYQBZNRADOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c1-20-4-5-21(2)26(31(38)37-14-10-24(11-15-37)23-8-6-22(18-32)7-9-23)16-25(20)30-34-27-17-29(36-12-3-13-36)33-19-28(27)35-30/h4,6-9,16-17,19,24H,3,10-15H2,1-2H3,(H,34,35).
What are the key properties of 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile?
4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile has a molecular weight of 502.62 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,7-dimethylcyclohepta-1,3,5,6-tetraene-1-carbonyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 176574125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).