2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid

C35H29N3O4S — CID 136852568

About 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid

2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid (PubChem CID 136852568) has the molecular formula C35H29N3O4S and a molecular weight of 587.70 g/mol. Its IUPAC name is 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
• PubChem CID: 136852568
• Molecular Formula: C35H29N3O4S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
• SMILES: Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2
• InChI: InChI=1S/C35H29N3O4S/c1-21-31-32(23-13-15-25(16-14-23)42-20-22-8-3-2-4-9-22)33-27(18-24(19-29(33)39)30-12-7-17-43-30)36-34(31)38(37-21)28-11-6-5-10-26(28)35(40)41/h2-17,24,32,36H,18-20H2,1H3,(H,40,41)/t24-,32-/m1/s1
• InChIKey: WJESBEDJMDTQHC-GPNASLBKSA-N
• XLogP: 7.48
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The IUPAC name of 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid (CID 136852568) is 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid.

What is the SMILES notation for 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The canonical SMILES for 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid is Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2.

What is the InChIKey of 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The InChIKey is WJESBEDJMDTQHC-GPNASLBKSA-N. The full InChI is InChI=1S/C35H29N3O4S/c1-21-31-32(23-13-15-25(16-14-23)42-20-22-8-3-2-4-9-22)33-27(18-24(19-29(33)39)30-12-7-17-43-30)36-34(31)38(37-21)28-11-6-5-10-26(28)35(40)41/h2-17,24,32,36H,18-20H2,1H3,(H,40,41)/t24-,32-/m1/s1.

What are the key properties of 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid has a molecular weight of 587.70 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid is sourced from PubChem (CID 136852568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).