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

C25H24N4 — CID 127043394

IUPAC3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)C=Cc1ccccc1N2
InChIInChI=1S/C25H24N4/c1-4-23-28-24-16(2)13-17(3)26-25(24)29(23)15-18-9-12-22-20(14-18)11-10-19-7-5-6-8-21(19)27-22/h5-14,27H,4,15H2,1-3H3
InChIKeyQAYZCHHFHNPKMC-UHFFFAOYSA-N
MW380.50 g/mol
LogP5.89
Rot. Bonds3

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

3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine (PubChem CID 127043394) has the molecular formula C25H24N4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine
PubChem CID127043394
Molecular FormulaC25H24N4
Molecular Weight380.50 g/mol
Exact Mass380.20
IUPAC Name3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)C=Cc1ccccc1N2
InChIInChI=1S/C25H24N4/c1-4-23-28-24-16(2)13-17(3)26-25(24)29(23)15-18-9-12-22-20(14-18)11-10-19-7-5-6-8-21(19)27-22/h5-14,27H,4,15H2,1-3H3
InChIKeyQAYZCHHFHNPKMC-UHFFFAOYSA-N
XLogP5.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine?
The IUPAC name of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine (CID 127043394) is 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine.
What is the SMILES notation for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine?
The canonical SMILES for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)C=Cc1ccccc1N2.
What is the InChIKey of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine?
The InChIKey is QAYZCHHFHNPKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4/c1-4-23-28-24-16(2)13-17(3)26-25(24)29(23)15-18-9-12-22-20(14-18)11-10-19-7-5-6-8-21(19)27-22/h5-14,27H,4,15H2,1-3H3.
What are the key properties of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine?
3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11H-benzo[b][1]benzazepine has a molecular weight of 380.50 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 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]-11H-benzo[b][1]benzazepine is sourced from PubChem (CID 127043394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).