2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid

C23H21N3O4S — CID 135914101

IUPAC2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
SMILESCc1[nH]nc2c1[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C23H21N3O4S/c1-12-20-21(13-4-6-15(7-5-13)30-11-19(28)29)22-16(24-23(20)26-25-12)9-14(10-17(22)27)18-3-2-8-31-18/h2-8,14,21H,9-11H2,1H3,(H,28,29)(H2,24,25,26)/t14-,21-/m1/s1
InChIKeyPGNQMTDTFXWNTR-SPLOXXLWSA-N
MW435.51 g/mol
LogP4.20
Rot. Bonds5

About 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid

2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid (PubChem CID 135914101) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
PubChem CID135914101
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
SMILESCc1[nH]nc2c1[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C23H21N3O4S/c1-12-20-21(13-4-6-15(7-5-13)30-11-19(28)29)22-16(24-23(20)26-25-12)9-14(10-17(22)27)18-3-2-8-31-18/h2-8,14,21H,9-11H2,1H3,(H,28,29)(H2,24,25,26)/t14-,21-/m1/s1
InChIKeyPGNQMTDTFXWNTR-SPLOXXLWSA-N
XLogP4.20
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(4R,7S)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914099
(4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135914183
2-[4-(8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid
CID 135646096
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
2-methylpropyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073463
(4S,7R)-4-(4-chlorophenyl)-7-(furan-2-yl)-3-methyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135913484
4-(4-chlorophenyl)-7-(furan-2-yl)-3-methyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135646151
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950242
6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135646772
(4-methoxyphenyl)methyl (4R,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1262431
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149807

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid (CID 135914101) is 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid is Cc1[nH]nc2c1[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2.
What is the InChIKey of 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid?
The InChIKey is PGNQMTDTFXWNTR-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-12-20-21(13-4-6-15(7-5-13)30-11-19(28)29)22-16(24-23(20)26-25-12)9-14(10-17(22)27)18-3-2-8-31-18/h2-8,14,21H,9-11H2,1H3,(H,28,29)(H2,24,25,26)/t14-,21-/m1/s1.
What are the key properties of 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid?
2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid has a molecular weight of 435.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 135914101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).