1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide

About 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 71135881) has the molecular formula C35H36FN5O6 and a molecular weight of 641.70 g/mol. Its IUPAC name is 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name	1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID	71135881
Molecular Formula	C35H36FN5O6
Molecular Weight	641.70 g/mol
Exact Mass	641.26
IUPAC Name	1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5F)CC4)cc3)ccnc2cc1OCC1CCN(CC(N)=O)CC1
InChI	InChI=1S/C35H36FN5O6/c1-45-30-18-25-28(19-31(30)46-21-22-11-16-41(17-12-22)20-32(37)42)38-15-10-29(25)47-24-8-6-23(7-9-24)39-33(43)35(13-14-35)34(44)40-27-5-3-2-4-26(27)36/h2-10,15,18-19,22H,11-14,16-17,20-21H2,1H3,(H2,37,42)(H,39,43)(H,40,44)
InChIKey	YLDNLKPIWVQNBB-UHFFFAOYSA-N
XLogP	5.11
TPSA	145.11 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 71135881) is 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5F)CC4)cc3)ccnc2cc1OCC1CCN(CC(N)=O)CC1.

What is the InChIKey of 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is YLDNLKPIWVQNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O6/c1-45-30-18-25-28(19-31(30)46-21-22-11-16-41(17-12-22)20-32(37)42)38-15-10-29(25)47-24-8-6-23(7-9-24)39-33(43)35(13-14-35)34(44)40-27-5-3-2-4-26(27)36/h2-10,15,18-19,22H,11-14,16-17,20-21H2,1H3,(H2,37,42)(H,39,43)(H,40,44).

What are the key properties of 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 641.70 g/mol, XLogP of 5.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71135881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).