4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid

C26H27N3O4 — CID 67207922

IUPAC4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid
SMILESCOc1cc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C
InChIInChI=1S/C26H27N3O4/c1-14-23(15(2)33-29-14)17-11-21-16(12-22(17)32-6)24(18(13-27-21)25(30)31)28-20-10-8-7-9-19(20)26(3,4)5/h7-13H,1-6H3,(H,27,28)(H,30,31)
InChIKeyYUBFYZRIDIFPIG-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.25
Rot. Bonds5

About 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid

4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid (PubChem CID 67207922) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid
PubChem CID67207922
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid
SMILESCOc1cc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C
InChIInChI=1S/C26H27N3O4/c1-14-23(15(2)33-29-14)17-11-21-16(12-22(17)32-6)24(18(13-27-21)25(30)31)28-20-10-8-7-9-19(20)26(3,4)5/h7-13H,1-6H3,(H,27,28)(H,30,31)
InChIKeyYUBFYZRIDIFPIG-UHFFFAOYSA-N
XLogP6.25
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid?
The IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid (CID 67207922) is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid?
The canonical SMILES for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid is COc1cc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C.
What is the InChIKey of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid?
The InChIKey is YUBFYZRIDIFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-14-23(15(2)33-29-14)17-11-21-16(12-22(17)32-6)24(18(13-27-21)25(30)31)28-20-10-8-7-9-19(20)26(3,4)5/h7-13H,1-6H3,(H,27,28)(H,30,31).
What are the key properties of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid?
4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)-6-methoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 67207922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).