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

C27H29N7O — CID 10027595

IUPAC3-cyclohexyl-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(C4CCCCC4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C27H29N7O/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/h9-14,16,19H,4-8,15H2,1-3H3
InChIKeySVSNCAKBFYRFJM-UHFFFAOYSA-N
MW467.58 g/mol
LogP5.00
Rot. Bonds3

About 3-cyclohexyl-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-cyclohexyl-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 10027595) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-cyclohexyl-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-cyclohexyl-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 CID10027595
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name3-cyclohexyl-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(C4CCCCC4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C27H29N7O/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/h9-14,16,19H,4-8,15H2,1-3H3
InChIKeySVSNCAKBFYRFJM-UHFFFAOYSA-N
XLogP5.00
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-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-cyclohexyl-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 10027595) is 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C4CCCCC4)nn(C)c3N(C)C(=O)C2)cc1.
What is the InChIKey of 3-cyclohexyl-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 SVSNCAKBFYRFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/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/h9-14,16,19H,4-8,15H2,1-3H3.
What are the key properties of 3-cyclohexyl-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-cyclohexyl-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 467.58 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-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 10027595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).