3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde

C26H26N4O — CID 18998684

IUPAC3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2C=O
InChIInChI=1S/C26H26N4O/c1-4-24-28-25-17(2)13-18(3)27-26(25)29(24)15-19-9-12-23-21(14-19)11-10-20-7-5-6-8-22(20)30(23)16-31/h5-9,12-14,16H,4,10-11,15H2,1-3H3
InChIKeyNTLIAAIUZUHNJE-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.05
Rot. Bonds4

About 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde

3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde (PubChem CID 18998684) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde.

Molecular Properties

Compound Name3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde
PubChem CID18998684
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2C=O
InChIInChI=1S/C26H26N4O/c1-4-24-28-25-17(2)13-18(3)27-26(25)29(24)15-19-9-12-23-21(14-19)11-10-20-7-5-6-8-22(20)30(23)16-31/h5-9,12-14,16H,4,10-11,15H2,1-3H3
InChIKeyNTLIAAIUZUHNJE-UHFFFAOYSA-N
XLogP5.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde 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 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde?
The IUPAC name of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde (CID 18998684) is 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde.
What is the SMILES notation for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde?
The canonical SMILES for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2C=O.
What is the InChIKey of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde?
The InChIKey is NTLIAAIUZUHNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-4-24-28-25-17(2)13-18(3)27-26(25)29(24)15-19-9-12-23-21(14-19)11-10-20-7-5-6-8-22(20)30(23)16-31/h5-9,12-14,16H,4,10-11,15H2,1-3H3.
What are the key properties of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde?
3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde has a molecular weight of 410.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde is sourced from PubChem (CID 18998684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).