2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid

C28H22N4O4 — CID 56599760

IUPAC2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C28H22N4O4/c1-28(27(33)34,19-7-5-4-6-8-19)36-24-13-20-21(14-23(24)35-3)30-16-22-25(20)26(31-32(22)2)18-11-9-17(15-29)10-12-18/h4-14,16H,1-3H3,(H,33,34)
InChIKeyBLCNXQSQEUZBIC-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.05
Rot. Bonds6

About 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid

2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid (PubChem CID 56599760) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid
PubChem CID56599760
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C28H22N4O4/c1-28(27(33)34,19-7-5-4-6-8-19)36-24-13-20-21(14-23(24)35-3)30-16-22-25(20)26(31-32(22)2)18-11-9-17(15-29)10-12-18/h4-14,16H,1-3H3,(H,33,34)
InChIKeyBLCNXQSQEUZBIC-UHFFFAOYSA-N
XLogP5.05
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid 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 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid (CID 56599760) is 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid?
The InChIKey is BLCNXQSQEUZBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-28(27(33)34,19-7-5-4-6-8-19)36-24-13-20-21(14-23(24)35-3)30-16-22-25(20)26(31-32(22)2)18-11-9-17(15-29)10-12-18/h4-14,16H,1-3H3,(H,33,34).
What are the key properties of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid?
2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid has a molecular weight of 478.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid is sourced from PubChem (CID 56599760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).