(4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C21H22N4O2 — CID 95122395

IUPAC(4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@H](c2ccnc3ccccc23)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C21H22N4O2/c26-18-12-16(14-10-11-22-17-9-5-4-8-15(14)17)19-20(23-18)25(24-21(19)27)13-6-2-1-3-7-13/h4-5,8-11,13,16H,1-3,6-7,12H2,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyBNZMZBOCEGDJOY-MRXNPFEDSA-N
MW362.43 g/mol
LogP3.70
Rot. Bonds2

About (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

(4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95122395) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95122395
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@H](c2ccnc3ccccc23)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C21H22N4O2/c26-18-12-16(14-10-11-22-17-9-5-4-8-15(14)17)19-20(23-18)25(24-21(19)27)13-6-2-1-3-7-13/h4-5,8-11,13,16H,1-3,6-7,12H2,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyBNZMZBOCEGDJOY-MRXNPFEDSA-N
XLogP3.70
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95122395) is (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is O=C1C[C@H](c2ccnc3ccccc23)c2c(n(C3CCCCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is BNZMZBOCEGDJOY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-18-12-16(14-10-11-22-17-9-5-4-8-15(14)17)19-20(23-18)25(24-21(19)27)13-6-2-1-3-7-13/h4-5,8-11,13,16H,1-3,6-7,12H2,(H,23,26)(H,24,27)/t16-/m1/s1.
What are the key properties of (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 362.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95122395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).