ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate

C33H37N3O7 — CID 170205859

IUPACethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cc3)CC2)C(C)CCC1C
InChIInChI=1S/C33H37N3O7/c1-6-42-30(37)28-19(2)7-8-20(3)29(28)36-32(39)33(14-15-33)31(38)35-21-9-11-22(12-10-21)43-25-13-16-34-24-18-27(41-5)26(40-4)17-23(24)25/h9-13,16-20H,6-8,14-15H2,1-5H3,(H,35,38)(H,36,39)
InChIKeyAASYIKNHMJDKKT-UHFFFAOYSA-N
MW587.67 g/mol
LogP5.76
Rot. Bonds10

About ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate

ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate (PubChem CID 170205859) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate
PubChem CID170205859
Molecular FormulaC33H37N3O7
Molecular Weight587.67 g/mol
Exact Mass587.26
IUPAC Nameethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cc3)CC2)C(C)CCC1C
InChIInChI=1S/C33H37N3O7/c1-6-42-30(37)28-19(2)7-8-20(3)29(28)36-32(39)33(14-15-33)31(38)35-21-9-11-22(12-10-21)43-25-13-16-34-24-18-27(41-5)26(40-4)17-23(24)25/h9-13,16-20H,6-8,14-15H2,1-5H3,(H,35,38)(H,36,39)
InChIKeyAASYIKNHMJDKKT-UHFFFAOYSA-N
XLogP5.76
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 126727714
ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate
CID 172509939
[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'-octan-4-ylidenecyclopropane-1,1-dicarboxamide
CID 153399713
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate (CID 170205859) is ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate is CCOC(=O)C1=C(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cc3)CC2)C(C)CCC1C.
What is the InChIKey of ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate?
The InChIKey is AASYIKNHMJDKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-6-42-30(37)28-19(2)7-8-20(3)29(28)36-32(39)33(14-15-33)31(38)35-21-9-11-22(12-10-21)43-25-13-16-34-24-18-27(41-5)26(40-4)17-23(24)25/h9-13,16-20H,6-8,14-15H2,1-5H3,(H,35,38)(H,36,39).
What are the key properties of ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate?
ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate has a molecular weight of 587.67 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 170205859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).