[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate

C29H33FN2O6 — CID 162666884

IUPAC[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)C4CCCC4)C(C)(C)C)cc3F)c2cc1OC
InChIInChI=1S/C29H33FN2O6/c1-29(2,3)26(38-28(34)17-8-6-7-9-17)27(33)32-18-10-11-23(20(30)14-18)37-22-12-13-31-21-16-25(36-5)24(35-4)15-19(21)22/h10-17,26H,6-9H2,1-5H3,(H,32,33)
InChIKeyLBHNRUIXKCAVDO-UHFFFAOYSA-N
MW524.59 g/mol
LogP6.27
Rot. Bonds8

About [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate

[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate (PubChem CID 162666884) has the molecular formula C29H33FN2O6 and a molecular weight of 524.59 g/mol. Its IUPAC name is [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate
PubChem CID162666884
Molecular FormulaC29H33FN2O6
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)C4CCCC4)C(C)(C)C)cc3F)c2cc1OC
InChIInChI=1S/C29H33FN2O6/c1-29(2,3)26(38-28(34)17-8-6-7-9-17)27(33)32-18-10-11-23(20(30)14-18)37-22-12-13-31-21-16-25(36-5)24(35-4)15-19(21)22/h10-17,26H,6-9H2,1-5H3,(H,32,33)
InChIKeyLBHNRUIXKCAVDO-UHFFFAOYSA-N
XLogP6.27
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
CID 22935551
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea
CID 135271540
2-[3-fluoro-4-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinolin-4-yl]oxyanilino]-2-oxoacetic acid
CID 66669350
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90435587
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
CID 22935511
[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium
CID 178037540
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
5-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenylpyrazole-3-carboxamide
CID 177251203
1,3-bis(cyclopropylmethyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452665
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603407
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 141362342

Frequently Asked Questions

What is the IUPAC name of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate?
The IUPAC name of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate (CID 162666884) is [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate.
What is the SMILES notation for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate?
The canonical SMILES for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate is COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)C4CCCC4)C(C)(C)C)cc3F)c2cc1OC.
What is the InChIKey of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate?
The InChIKey is LBHNRUIXKCAVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-29(2,3)26(38-28(34)17-8-6-7-9-17)27(33)32-18-10-11-23(20(30)14-18)37-22-12-13-31-21-16-25(36-5)24(35-4)15-19(21)22/h10-17,26H,6-9H2,1-5H3,(H,32,33).
What are the key properties of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate?
[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate has a molecular weight of 524.59 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate is sourced from PubChem (CID 162666884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).