1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C32H32FN5O5 — CID 139350444

IUPAC1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NCCN(C)C
InChIInChI=1S/C32H32FN5O5/c1-38(2)17-16-35-29(39)25-18-24-26(19-28(25)42-3)34-15-12-27(24)43-23-10-8-22(9-11-23)37-31(41)32(13-14-32)30(40)36-21-6-4-20(33)5-7-21/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyXXQRNGBDZZGKBZ-UHFFFAOYSA-N
MW585.64 g/mol
LogP4.82
Rot. Bonds11

About 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350444) has the molecular formula C32H32FN5O5 and a molecular weight of 585.64 g/mol. Its IUPAC name is 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID139350444
Molecular FormulaC32H32FN5O5
Molecular Weight585.64 g/mol
Exact Mass585.24
IUPAC Name1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NCCN(C)C
InChIInChI=1S/C32H32FN5O5/c1-38(2)17-16-35-29(39)25-18-24-26(19-28(25)42-3)34-15-12-27(24)43-23-10-8-22(9-11-23)37-31(41)32(13-14-32)30(40)36-21-6-4-20(33)5-7-21/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyXXQRNGBDZZGKBZ-UHFFFAOYSA-N
XLogP4.82
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350444) is 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NCCN(C)C.
What is the InChIKey of 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is XXQRNGBDZZGKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O5/c1-38(2)17-16-35-29(39)25-18-24-26(19-28(25)42-3)34-15-12-27(24)43-23-10-8-22(9-11-23)37-31(41)32(13-14-32)30(40)36-21-6-4-20(33)5-7-21/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,35,39)(H,36,40)(H,37,41).
What are the key properties of 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 585.64 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).