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

C35H36FN5O5 — CID 139350750

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C35H36FN5O5/c1-45-31-22-29-27(21-28(31)32(42)38-17-20-41-18-3-2-4-19-41)30(13-16-37-29)46-26-11-9-25(10-12-26)40-34(44)35(14-15-35)33(43)39-24-7-5-23(36)6-8-24/h5-13,16,21-22H,2-4,14-15,17-20H2,1H3,(H,38,42)(H,39,43)(H,40,44)
InChIKeyPLLQBTDSVFLSQR-UHFFFAOYSA-N
MW625.70 g/mol
LogP5.75
Rot. Bonds11

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

1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139350750) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID139350750
Molecular FormulaC35H36FN5O5
Molecular Weight625.70 g/mol
Exact Mass625.27
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C35H36FN5O5/c1-45-31-22-29-27(21-28(31)32(42)38-17-20-41-18-3-2-4-19-41)30(13-16-37-29)46-26-11-9-25(10-12-26)40-34(44)35(14-15-35)33(43)39-24-7-5-23(36)6-8-24/h5-13,16,21-22H,2-4,14-15,17-20H2,1H3,(H,38,42)(H,39,43)(H,40,44)
InChIKeyPLLQBTDSVFLSQR-UHFFFAOYSA-N
XLogP5.75
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.75
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-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139350750) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is PLLQBTDSVFLSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-45-31-22-29-27(21-28(31)32(42)38-17-20-41-18-3-2-4-19-41)30(13-16-37-29)46-26-11-9-25(10-12-26)40-34(44)35(14-15-35)33(43)39-24-7-5-23(36)6-8-24/h5-13,16,21-22H,2-4,14-15,17-20H2,1H3,(H,38,42)(H,39,43)(H,40,44).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 625.70 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).