1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide

C34H36N4O5 — CID 90004359

IUPAC1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2ccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5CN5CCCCC5)CC4)cc3)nc2cc1OC
InChIInChI=1S/C34H36N4O5/c1-41-29-20-23-10-15-31(36-28(23)21-30(29)42-2)43-26-13-11-25(12-14-26)35-32(39)34(16-17-34)33(40)37-27-9-5-4-8-24(27)22-38-18-6-3-7-19-38/h4-5,8-15,20-21H,3,6-7,16-19,22H2,1-2H3,(H,35,39)(H,37,40)
InChIKeyKVSYKLQQASMTCD-UHFFFAOYSA-N
MW580.69 g/mol
LogP6.39
Rot. Bonds10

About 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide

1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 90004359) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID90004359
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Name1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2ccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5CN5CCCCC5)CC4)cc3)nc2cc1OC
InChIInChI=1S/C34H36N4O5/c1-41-29-20-23-10-15-31(36-28(23)21-30(29)42-2)43-26-13-11-25(12-14-26)35-32(39)34(16-17-34)33(40)37-27-9-5-4-8-24(27)22-38-18-6-3-7-19-38/h4-5,8-15,20-21H,3,6-7,16-19,22H2,1-2H3,(H,35,39)(H,37,40)
InChIKeyKVSYKLQQASMTCD-UHFFFAOYSA-N
XLogP6.39
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea
CID 166450521
1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 90004898
1-N'-(2,4-dimethoxyphenyl)-1-N-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983060
1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976256
1-N'-(2-ethylphenyl)-1-N-(4-propan-2-yloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108981717
1-N'-(2,3-dichlorophenyl)-1-N-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983092
2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 55677079
1-(aminomethyl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclopropane-1-carboxamide
CID 115452618
2,6-dimethyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyridine-4-carboxamide
CID 131894977
N-(4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971682
1-(2,5-dimethoxyphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17174383
1-N-(4-acetamidophenyl)-1-N'-(2,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983308

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide (CID 90004359) is 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide is COc1cc2ccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5CN5CCCCC5)CC4)cc3)nc2cc1OC.
What is the InChIKey of 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is KVSYKLQQASMTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-41-29-20-23-10-15-31(36-28(23)21-30(29)42-2)43-26-13-11-25(12-14-26)35-32(39)34(16-17-34)33(40)37-27-9-5-4-8-24(27)22-38-18-6-3-7-19-38/h4-5,8-15,20-21H,3,6-7,16-19,22H2,1-2H3,(H,35,39)(H,37,40).
What are the key properties of 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide?
1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 580.69 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(6,7-dimethoxyquinolin-2-yl)oxyphenyl]-1-N'-[2-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90004359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).