8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine

C26H22N6 — CID 10341961

IUPAC8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine
SMILESCc1cc2c(cc1C)-n1ccnc1CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIInChI=1S/C26H22N6/c1-16-12-22-25(13-17(16)2)31-11-10-28-26(31)14-21(30-22)19-4-6-20(7-5-19)32-18(3)29-23-15-27-9-8-24(23)32/h4-13,15H,14H2,1-3H3
InChIKeyJQHKCSULALWRAG-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.21
Rot. Bonds2

About 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine

8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine (PubChem CID 10341961) has the molecular formula C26H22N6 and a molecular weight of 418.50 g/mol. Its IUPAC name is 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine.

Molecular Properties

Compound Name8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine
PubChem CID10341961
Molecular FormulaC26H22N6
Molecular Weight418.50 g/mol
Exact Mass418.19
IUPAC Name8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine
SMILESCc1cc2c(cc1C)-n1ccnc1CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIInChI=1S/C26H22N6/c1-16-12-22-25(13-17(16)2)31-11-10-28-26(31)14-21(30-22)19-4-6-20(7-5-19)32-18(3)29-23-15-27-9-8-24(23)32/h4-13,15H,14H2,1-3H3
InChIKeyJQHKCSULALWRAG-UHFFFAOYSA-N
XLogP5.21
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine?
The IUPAC name of 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine (CID 10341961) is 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine.
What is the SMILES notation for 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine?
The canonical SMILES for 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine is Cc1cc2c(cc1C)-n1ccnc1CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2.
What is the InChIKey of 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine?
The InChIKey is JQHKCSULALWRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6/c1-16-12-22-25(13-17(16)2)31-11-10-28-26(31)14-21(30-22)19-4-6-20(7-5-19)32-18(3)29-23-15-27-9-8-24(23)32/h4-13,15H,14H2,1-3H3.
What are the key properties of 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine?
8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine has a molecular weight of 418.50 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine is sourced from PubChem (CID 10341961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).