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

C22H21N7O2 — CID 10070445

IUPAC3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(CO)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C22H21N7O2/c1-13-24-17-11-23-9-8-19(17)29(13)15-6-4-14(5-7-15)16-10-20(31)27(2)22-21(25-16)18(12-30)26-28(22)3/h4-9,11,30H,10,12H2,1-3H3
InChIKeyOMEXFAWWBTZCAB-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.44
Rot. Bonds3

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

3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (PubChem CID 10070445) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
PubChem CID10070445
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(CO)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C22H21N7O2/c1-13-24-17-11-23-9-8-19(17)29(13)15-6-4-14(5-7-15)16-10-20(31)27(2)22-21(25-16)18(12-30)26-28(22)3/h4-9,11,30H,10,12H2,1-3H3
InChIKeyOMEXFAWWBTZCAB-UHFFFAOYSA-N
XLogP2.44
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The IUPAC name of 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (CID 10070445) is 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.
What is the SMILES notation for 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The canonical SMILES for 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(CO)nn(C)c3N(C)C(=O)C2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The InChIKey is OMEXFAWWBTZCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-13-24-17-11-23-9-8-19(17)29(13)15-6-4-14(5-7-15)16-10-20(31)27(2)22-21(25-16)18(12-30)26-28(22)3/h4-9,11,30H,10,12H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one has a molecular weight of 415.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 10070445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).