4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C28H35N3O6S — CID 123496104

IUPAC4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCc1csc(-c2cc(OC3CN(C(=O)OC(C)(C)C)C(C(=O)O)C3(C)C)c3ccc(OC)c(C)c3n2)n1
InChIInChI=1S/C28H35N3O6S/c1-9-16-14-38-24(29-16)18-12-20(17-10-11-19(35-8)15(2)22(17)30-18)36-21-13-31(26(34)37-27(3,4)5)23(25(32)33)28(21,6)7/h10-12,14,21,23H,9,13H2,1-8H3,(H,32,33)
InChIKeyIJAOLOFURYISMA-UHFFFAOYSA-N
MW541.67 g/mol
LogP5.72
Rot. Bonds6

About 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 123496104) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID123496104
Molecular FormulaC28H35N3O6S
Molecular Weight541.67 g/mol
Exact Mass541.22
IUPAC Name4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCc1csc(-c2cc(OC3CN(C(=O)OC(C)(C)C)C(C(=O)O)C3(C)C)c3ccc(OC)c(C)c3n2)n1
InChIInChI=1S/C28H35N3O6S/c1-9-16-14-38-24(29-16)18-12-20(17-10-11-19(35-8)15(2)22(17)30-18)36-21-13-31(26(34)37-27(3,4)5)23(25(32)33)28(21,6)7/h10-12,14,21,23H,9,13H2,1-8H3,(H,32,33)
InChIKeyIJAOLOFURYISMA-UHFFFAOYSA-N
XLogP5.72
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 123496104) is 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCc1csc(-c2cc(OC3CN(C(=O)OC(C)(C)C)C(C(=O)O)C3(C)C)c3ccc(OC)c(C)c3n2)n1.
What is the InChIKey of 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IJAOLOFURYISMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-9-16-14-38-24(29-16)18-12-20(17-10-11-19(35-8)15(2)22(17)30-18)36-21-13-31(26(34)37-27(3,4)5)23(25(32)33)28(21,6)7/h10-12,14,21,23H,9,13H2,1-8H3,(H,32,33).
What are the key properties of 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 541.67 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123496104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).