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

C27H20N4O4 — CID 56592773

IUPAC2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C27H20N4O4/c1-31-21-15-29-20-13-22(34-2)23(35-26(27(32)33)18-6-4-3-5-7-18)12-19(20)24(21)25(30-31)17-10-8-16(14-28)9-11-17/h3-13,15,26H,1-2H3,(H,32,33)
InChIKeyFGAILVSMBCIROS-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.87
Rot. Bonds6

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

2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid (PubChem CID 56592773) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid
PubChem CID56592773
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC Name2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C27H20N4O4/c1-31-21-15-29-20-13-22(34-2)23(35-26(27(32)33)18-6-4-3-5-7-18)12-19(20)24(21)25(30-31)17-10-8-16(14-28)9-11-17/h3-13,15,26H,1-2H3,(H,32,33)
InChIKeyFGAILVSMBCIROS-UHFFFAOYSA-N
XLogP4.87
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenylacetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid (CID 56592773) is 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(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-phenylacetic acid?
The InChIKey is FGAILVSMBCIROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4/c1-31-21-15-29-20-13-22(34-2)23(35-26(27(32)33)18-6-4-3-5-7-18)12-19(20)24(21)25(30-31)17-10-8-16(14-28)9-11-17/h3-13,15,26H,1-2H3,(H,32,33).
What are the key properties of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid?
2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid has a molecular weight of 464.48 g/mol, XLogP of 4.87, 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-phenylacetic acid is sourced from PubChem (CID 56592773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).