1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide

C33H31N3O5 — CID 146332455

IUPAC1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC56CC(c7ccccc7)(C5)C6)CC4)cc3)c2cc1OC
InChIInChI=1S/C33H31N3O5/c1-39-27-16-24-25(17-28(27)40-2)34-15-12-26(24)41-23-10-8-22(9-11-23)35-29(37)33(13-14-33)30(38)36-32-18-31(19-32,20-32)21-6-4-3-5-7-21/h3-12,15-17H,13-14,18-20H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyKMFFIVGPXLNQFT-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.75
Rot. Bonds9

About 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide (PubChem CID 146332455) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide
PubChem CID146332455
Molecular FormulaC33H31N3O5
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Name1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC56CC(c7ccccc7)(C5)C6)CC4)cc3)c2cc1OC
InChIInChI=1S/C33H31N3O5/c1-39-27-16-24-25(17-28(27)40-2)34-15-12-26(24)41-23-10-8-22(9-11-23)35-29(37)33(13-14-33)30(38)36-32-18-31(19-32,20-32)21-6-4-3-5-7-21/h3-12,15-17H,13-14,18-20H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyKMFFIVGPXLNQFT-UHFFFAOYSA-N
XLogP5.75
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide with MolForge

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Related Compounds

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'-(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
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
[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
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
1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71466000
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-octan-4-ylidenecyclopropane-1,1-dicarboxamide
CID 153399713
methyl 1-[(4-quinolin-4-yloxyphenyl)carbamoyl]cyclopropane-1-carboxylate
CID 130296636
1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465938

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 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) is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC56CC(c7ccccc7)(C5)C6)CC4)cc3)c2cc1OC.
What is the InChIKey of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is KMFFIVGPXLNQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-39-27-16-24-25(17-28(27)40-2)34-15-12-26(24)41-23-10-8-22(9-11-23)35-29(37)33(13-14-33)30(38)36-32-18-31(19-32,20-32)21-6-4-3-5-7-21/h3-12,15-17H,13-14,18-20H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 549.63 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(3-phenyl-1-bicyclo[1.1.1]pentanyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 146332455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).