2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid

C27H27N3O4 — CID 135646074

IUPAC2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(OCC(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C27H27N3O4/c1-16-23-24(17-9-11-19(12-10-17)34-15-22(32)33)25-20(13-27(2,3)14-21(25)31)28-26(23)30(29-16)18-7-5-4-6-8-18/h4-12,24,28H,13-15H2,1-3H3,(H,32,33)
InChIKeyLQNFAAAKYQCNKQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.84
Rot. Bonds5

About 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid

2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid (PubChem CID 135646074) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid
PubChem CID135646074
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(OCC(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C27H27N3O4/c1-16-23-24(17-9-11-19(12-10-17)34-15-22(32)33)25-20(13-27(2,3)14-21(25)31)28-26(23)30(29-16)18-7-5-4-6-8-18/h4-12,24,28H,13-15H2,1-3H3,(H,32,33)
InChIKeyLQNFAAAKYQCNKQ-UHFFFAOYSA-N
XLogP4.84
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid with MolForge

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Related Compounds

(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865
3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4638393
4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
CID 135646076
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
(4S)-4-ethyl-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135726741
4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135573094
(4R)-4-(2,4-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136798221
(4R)-3,7,7-trimethyl-1-(4-methylphenyl)-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135914082
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
(4R)-4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136791624
(4S)-1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135931326
(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135784449

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid (CID 135646074) is 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid is Cc1nn(-c2ccccc2)c2c1C(c1ccc(OCC(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid?
The InChIKey is LQNFAAAKYQCNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-16-23-24(17-9-11-19(12-10-17)34-15-22(32)33)25-20(13-27(2,3)14-21(25)31)28-26(23)30(29-16)18-7-5-4-6-8-18/h4-12,24,28H,13-15H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid?
2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid has a molecular weight of 457.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 135646074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).