6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid

C38H43N3O6 — CID 134166094

IUPAC6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid
SMILESCCCCCCCCCCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C)cc5)CC4)cc3)ccnc2cc1C(=O)O
InChIInChI=1S/C38H43N3O6/c1-3-4-5-6-7-8-9-10-23-46-34-25-30-32(24-31(34)35(42)43)39-22-19-33(30)47-29-17-15-28(16-18-29)41-37(45)38(20-21-38)36(44)40-27-13-11-26(2)12-14-27/h11-19,22,24-25H,3-10,20-21,23H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)
InChIKeyIFNPICCUNNYRBR-UHFFFAOYSA-N
MW637.78 g/mol
LogP8.91
Rot. Bonds17

About 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid

6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid (PubChem CID 134166094) has the molecular formula C38H43N3O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid
PubChem CID134166094
Molecular FormulaC38H43N3O6
Molecular Weight637.78 g/mol
Exact Mass637.32
IUPAC Name6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid
SMILESCCCCCCCCCCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C)cc5)CC4)cc3)ccnc2cc1C(=O)O
InChIInChI=1S/C38H43N3O6/c1-3-4-5-6-7-8-9-10-23-46-34-25-30-32(24-31(34)35(42)43)39-22-19-33(30)47-29-17-15-28(16-18-29)41-37(45)38(20-21-38)36(44)40-27-13-11-26(2)12-14-27/h11-19,22,24-25H,3-10,20-21,23H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)
InChIKeyIFNPICCUNNYRBR-UHFFFAOYSA-N
XLogP8.91
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-octan-4-ylidenecyclopropane-1,1-dicarboxamide
CID 153399713
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-(methylamino)quinoline-6-carboxylic acid
CID 139350637
1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71466000
4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid
CID 139366087
1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465781
1-N-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350049
1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465938
1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 126727714
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
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-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
CID 153329922

Frequently Asked Questions

What is the IUPAC name of 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid?
The IUPAC name of 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid (CID 134166094) is 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid.
What is the SMILES notation for 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid?
The canonical SMILES for 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid is CCCCCCCCCCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C)cc5)CC4)cc3)ccnc2cc1C(=O)O.
What is the InChIKey of 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid?
The InChIKey is IFNPICCUNNYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O6/c1-3-4-5-6-7-8-9-10-23-46-34-25-30-32(24-31(34)35(42)43)39-22-19-33(30)47-29-17-15-28(16-18-29)41-37(45)38(20-21-38)36(44)40-27-13-11-26(2)12-14-27/h11-19,22,24-25H,3-10,20-21,23H2,1-2H3,(H,40,44)(H,41,45)(H,42,43).
What are the key properties of 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid?
6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid has a molecular weight of 637.78 g/mol, XLogP of 8.91, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid is sourced from PubChem (CID 134166094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).