1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide

C34H36N4O3 — CID 90004898

IUPAC1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(CN6CCCCC6)c5)CC4)cc3)c2cc1C
InChIInChI=1S/C34H36N4O3/c1-23-19-29-30(20-24(23)2)35-16-13-31(29)41-28-11-9-26(10-12-28)36-32(39)34(14-15-34)33(40)37-27-8-6-7-25(21-27)22-38-17-4-3-5-18-38/h6-13,16,19-21H,3-5,14-15,17-18,22H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyGJDWFQRDCKYQFW-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.99
Rot. Bonds8

About 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide

1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 90004898) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID90004898
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Name1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(CN6CCCCC6)c5)CC4)cc3)c2cc1C
InChIInChI=1S/C34H36N4O3/c1-23-19-29-30(20-24(23)2)35-16-13-31(29)41-28-11-9-26(10-12-28)36-32(39)34(14-15-34)33(40)37-27-8-6-7-25(21-27)22-38-17-4-3-5-18-38/h6-13,16,19-21H,3-5,14-15,17-18,22H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyGJDWFQRDCKYQFW-UHFFFAOYSA-N
XLogP6.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162785606
1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 138463596
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid
CID 134166094
4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid
CID 139366087
1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 126727714
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-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 172509938
ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate
CID 172509939
methyl 1-[(4-quinolin-4-yloxyphenyl)carbamoyl]cyclopropane-1-carboxylate
CID 130296636
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide (CID 90004898) is 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide is Cc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(CN6CCCCC6)c5)CC4)cc3)c2cc1C.
What is the InChIKey of 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is GJDWFQRDCKYQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-23-19-29-30(20-24(23)2)35-16-13-31(29)41-28-11-9-26(10-12-28)36-32(39)34(14-15-34)33(40)37-27-8-6-7-25(21-27)22-38-17-4-3-5-18-38/h6-13,16,19-21H,3-5,14-15,17-18,22H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide?
1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 548.69 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90004898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).