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

C26H29N7O2 — CID 11754521

IUPAC1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(COCC(C)C)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C26H29N7O2/c1-16(2)14-35-15-22-25-26(32(5)30-22)31(4)24(34)12-20(29-25)18-6-8-19(9-7-18)33-17(3)28-21-13-27-11-10-23(21)33/h6-11,13,16H,12,14-15H2,1-5H3
InChIKeyJQKLOFCZVTZKPZ-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.12
Rot. Bonds6

About 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (PubChem CID 11754521) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
PubChem CID11754521
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(COCC(C)C)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C26H29N7O2/c1-16(2)14-35-15-22-25-26(32(5)30-22)31(4)24(34)12-20(29-25)18-6-8-19(9-7-18)33-17(3)28-21-13-27-11-10-23(21)33/h6-11,13,16H,12,14-15H2,1-5H3
InChIKeyJQKLOFCZVTZKPZ-UHFFFAOYSA-N
XLogP4.12
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.12
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-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (CID 11754521) is 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(COCC(C)C)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-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The InChIKey is JQKLOFCZVTZKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-16(2)14-35-15-22-25-26(32(5)30-22)31(4)24(34)12-20(29-25)18-6-8-19(9-7-18)33-17(3)28-21-13-27-11-10-23(21)33/h6-11,13,16H,12,14-15H2,1-5H3.
What are the key properties of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one has a molecular weight of 471.57 g/mol, XLogP of 4.12, 6 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-(2-methylpropoxymethyl)-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 11754521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).