1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one

C26H22N8O — CID 10457056

IUPAC1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccncc4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C26H22N8O/c1-16-29-21-15-28-13-10-22(21)34(16)19-6-4-17(5-7-19)20-14-23(35)32(2)26-25(30-20)24(31-33(26)3)18-8-11-27-12-9-18/h4-13,15H,14H2,1-3H3
InChIKeyFXLRBNUCNQXDCC-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.01
Rot. Bonds3

About 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one

1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (PubChem CID 10457056) has the molecular formula C26H22N8O and a molecular weight of 462.52 g/mol. Its IUPAC name is 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.

Molecular Properties

Compound Name1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
PubChem CID10457056
Molecular FormulaC26H22N8O
Molecular Weight462.52 g/mol
Exact Mass462.19
IUPAC Name1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccncc4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C26H22N8O/c1-16-29-21-15-28-13-10-22(21)34(16)19-6-4-17(5-7-19)20-14-23(35)32(2)26-25(30-20)24(31-33(26)3)18-8-11-27-12-9-18/h4-13,15H,14H2,1-3H3
InChIKeyFXLRBNUCNQXDCC-UHFFFAOYSA-N
XLogP4.01
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The IUPAC name of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (CID 10457056) is 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.
What is the SMILES notation for 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The canonical SMILES for 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccncc4)nn(C)c3N(C)C(=O)C2)cc1.
What is the InChIKey of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The InChIKey is FXLRBNUCNQXDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O/c1-16-29-21-15-28-13-10-22(21)34(16)19-6-4-17(5-7-19)20-14-23(35)32(2)26-25(30-20)24(31-33(26)3)18-8-11-27-12-9-18/h4-13,15H,14H2,1-3H3.
What are the key properties of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one has a molecular weight of 462.52 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-pyridin-4-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 10457056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).