4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid

C25H25N3O3 — CID 57339435

IUPAC4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
InChIInChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30)
InChIKeyOWUQUQCSBQATFQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP6.25
Rot. Bonds4

About 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid

4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid (PubChem CID 57339435) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
PubChem CID57339435
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
InChIInChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30)
InChIKeyOWUQUQCSBQATFQ-UHFFFAOYSA-N
XLogP6.25
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-Bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
CID 137319657
4-((2-(Tert-Butyl)phenyl)amino)-7-(3,5-Dimethylisoxazol-4-Yl)-6-Methoxy-1,5-Naphthyridine-3-Carboxylic Acid
CID 71695582
4-(2-Tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid
CID 67207922
4-Anilino-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
CID 70689554
3-(4-Pyridin-3-ylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168269064
3-(4-Pyridin-4-ylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168290390
4-((2-(Tert-Butyl)phenyl)amino)-7-(3,5-Dimethylisoxazol-4-Yl)-1,8-Naphthyridine-3-Carboxylic Acid
CID 71695581
7-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride
CID 44529489
4-(4-Chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride
CID 44529491
7-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
CID 44529503
4-(4-Cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
CID 44529519
4-(4-Acetylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
CID 44529557

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid?
The IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid (CID 57339435) is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid is Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1.
What is the InChIKey of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid?
The InChIKey is OWUQUQCSBQATFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30).
What are the key properties of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid?
4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 57339435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).