2-(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl-10,11-dihydro-5H-dibenzo[b,f]azepine

HCID 19970872

Notes Reactions

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Basic information

Standard SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2
InChIKey: ACMKSKQXSHCIPR-UHFFFAOYSA-N
Molecular formula: C25H26N4
Average molar mass: 382.5 g/mol
Monoisotopic mass: 382.21574685

Names & identifiers

Preferred name: 2-(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl-10,11-dihydro-5H-dibenzo[b,f]azepine
IUPAC: 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine

Names & synonyms

CHEMBL3810032SCHEMBL4365180SCHEMBL6218752ACMKSKQXSHCIPR-UHFFFAOYSA-NBDBM501752892-(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl-10,11-dihydro-5H-dibenzo[b,f]azepine

Database identifiers

PubChem CID: 19970872
ChEMBL: CHEMBL3810032

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 42.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 29
Formal charge: 0
Complexity: 553

Related reactions

5 records

New reaction record

HRID 117876As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 196181As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 885429As productuspto-grants-2012_08

HRID 885430As reactantuspto-grants-2012_08

HRID 2318513As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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