2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile

C29H28N4O — CID 69017939

IUPAC2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
SMILESCCOc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1C2=C(C)C#N
InChIInChI=1S/C29H28N4O/c1-5-34-29-32-27-18(2)14-20(4)31-28(27)33(29)17-21-10-13-25-23(15-21)12-11-22-8-6-7-9-24(22)26(25)19(3)16-30/h6-10,13-15H,5,11-12,17H2,1-4H3
InChIKeyDMQNSCVAZAIXGA-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.94
Rot. Bonds4

About 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile

2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile (PubChem CID 69017939) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile.

Molecular Properties

Compound Name2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
PubChem CID69017939
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
SMILESCCOc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1C2=C(C)C#N
InChIInChI=1S/C29H28N4O/c1-5-34-29-32-27-18(2)14-20(4)31-28(27)33(29)17-21-10-13-25-23(15-21)12-11-22-8-6-7-9-24(22)26(25)19(3)16-30/h6-10,13-15H,5,11-12,17H2,1-4H3
InChIKeyDMQNSCVAZAIXGA-UHFFFAOYSA-N
XLogP5.94
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile 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 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile?
The IUPAC name of 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile (CID 69017939) is 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile.
What is the SMILES notation for 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile?
The canonical SMILES for 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile is CCOc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1C2=C(C)C#N.
What is the InChIKey of 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile?
The InChIKey is DMQNSCVAZAIXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c1-5-34-29-32-27-18(2)14-20(4)31-28(27)33(29)17-21-10-13-25-23(15-21)12-11-22-8-6-7-9-24(22)26(25)19(3)16-30/h6-10,13-15H,5,11-12,17H2,1-4H3.
What are the key properties of 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile?
2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile has a molecular weight of 448.57 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile is sourced from PubChem (CID 69017939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).