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

C25H26N4 — CID 19970872

IUPAC3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2
InChIInChI=1S/C25H26N4/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/h5-9,12-14,27H,4,10-11,15H2,1-3H3
InChIKeyACMKSKQXSHCIPR-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.50
Rot. Bonds3

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

3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine (PubChem CID 19970872) has the molecular formula C25H26N4 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
PubChem CID19970872
Molecular FormulaC25H26N4
Molecular Weight382.51 g/mol
Exact Mass382.22
IUPAC Name3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2
InChIInChI=1S/C25H26N4/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/h5-9,12-14,27H,4,10-11,15H2,1-3H3
InChIKeyACMKSKQXSHCIPR-UHFFFAOYSA-N
XLogP5.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The IUPAC name of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine (CID 19970872) is 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine.
What is the SMILES notation for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The canonical SMILES for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2.
What is the InChIKey of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The InChIKey is ACMKSKQXSHCIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4/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/h5-9,12-14,27H,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]-6,11-dihydro-5H-benzo[b][1]benzazepine?
3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine has a molecular weight of 382.51 g/mol, XLogP of 5.50, 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]-6,11-dihydro-5H-benzo[b][1]benzazepine is sourced from PubChem (CID 19970872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).