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

C27H23N7O — CID 10322057

IUPAC1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C27H23N7O/c1-17-29-22-16-28-14-13-23(22)34(17)20-11-9-18(10-12-20)21-15-24(35)32(2)27-26(30-21)25(31-33(27)3)19-7-5-4-6-8-19/h4-14,16H,15H2,1-3H3
InChIKeyMBDBQURRJPBIBY-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.62
Rot. Bonds3

About 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-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-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (PubChem CID 10322057) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-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-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
PubChem CID10322057
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C27H23N7O/c1-17-29-22-16-28-14-13-23(22)34(17)20-11-9-18(10-12-20)21-15-24(35)32(2)27-26(30-21)25(31-33(27)3)19-7-5-4-6-8-19/h4-14,16H,15H2,1-3H3
InChIKeyMBDBQURRJPBIBY-UHFFFAOYSA-N
XLogP4.62
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-phenyl-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-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (CID 10322057) is 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-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-phenyl-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-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)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-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The InChIKey is MBDBQURRJPBIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O/c1-17-29-22-16-28-14-13-23(22)34(17)20-11-9-18(10-12-20)21-15-24(35)32(2)27-26(30-21)25(31-33(27)3)19-7-5-4-6-8-19/h4-14,16H,15H2,1-3H3.
What are the key properties of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-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-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one has a molecular weight of 461.53 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-phenyl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 10322057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).