1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid

C22H20N2O8S — CID 126727714

IUPAC1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)O)CC4)cc3)c2cc1OS(C)(=O)=O
InChIInChI=1S/C22H20N2O8S/c1-30-18-12-16-15(11-19(18)32-33(2,28)29)17(7-10-23-16)31-14-5-3-13(4-6-14)24-20(25)22(8-9-22)21(26)27/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIRKPZFISKVEUFM-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.18
Rot. Bonds8

About 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 126727714) has the molecular formula C22H20N2O8S and a molecular weight of 472.48 g/mol. Its IUPAC name is 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID126727714
Molecular FormulaC22H20N2O8S
Molecular Weight472.48 g/mol
Exact Mass472.09
IUPAC Name1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)O)CC4)cc3)c2cc1OS(C)(=O)=O
InChIInChI=1S/C22H20N2O8S/c1-30-18-12-16-15(11-19(18)32-33(2,28)29)17(7-10-23-16)31-14-5-3-13(4-6-14)24-20(25)22(8-9-22)21(26)27/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIRKPZFISKVEUFM-UHFFFAOYSA-N
XLogP3.18
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
CID 146332238
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide
CID 146332455
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide
CID 166813911
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-octan-4-ylidenecyclopropane-1,1-dicarboxamide
CID 153399713
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 138463596
trans-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162648053

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 126727714) is 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)O)CC4)cc3)c2cc1OS(C)(=O)=O.
What is the InChIKey of 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is IRKPZFISKVEUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8S/c1-30-18-12-16-15(11-19(18)32-33(2,28)29)17(7-10-23-16)31-14-5-3-13(4-6-14)24-20(25)22(8-9-22)21(26)27/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 472.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126727714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).