1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C39H44F2N4O4 — CID 90048398

IUPAC1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(CCc3cc(C)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1CCCCCN1CCOCC1
InChIInChI=1S/C39H44F2N4O4/c1-26-22-28(33(41)25-34(26)44-38(47)39(14-15-39)37(46)43-31-11-9-30(40)10-12-31)8-7-27-13-16-42-35-23-29(36(48-2)24-32(27)35)6-4-3-5-17-45-18-20-49-21-19-45/h9-13,16,22-25H,3-8,14-15,17-21H2,1-2H3,(H,43,46)(H,44,47)
InChIKeyCWYCXHUAAYVVOZ-UHFFFAOYSA-N
MW670.80 g/mol
LogP7.02
Rot. Bonds14

About 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90048398) has the molecular formula C39H44F2N4O4 and a molecular weight of 670.80 g/mol. Its IUPAC name is 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID90048398
Molecular FormulaC39H44F2N4O4
Molecular Weight670.80 g/mol
Exact Mass670.33
IUPAC Name1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(CCc3cc(C)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1CCCCCN1CCOCC1
InChIInChI=1S/C39H44F2N4O4/c1-26-22-28(33(41)25-34(26)44-38(47)39(14-15-39)37(46)43-31-11-9-30(40)10-12-31)8-7-27-13-16-42-35-23-29(36(48-2)24-32(27)35)6-4-3-5-17-45-18-20-49-21-19-45/h9-13,16,22-25H,3-8,14-15,17-21H2,1-2H3,(H,43,46)(H,44,47)
InChIKeyCWYCXHUAAYVVOZ-UHFFFAOYSA-N
XLogP7.02
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90048398) is 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(CCc3cc(C)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1CCCCCN1CCOCC1.
What is the InChIKey of 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is CWYCXHUAAYVVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N4O4/c1-26-22-28(33(41)25-34(26)44-38(47)39(14-15-39)37(46)43-31-11-9-30(40)10-12-31)8-7-27-13-16-42-35-23-29(36(48-2)24-32(27)35)6-4-3-5-17-45-18-20-49-21-19-45/h9-13,16,22-25H,3-8,14-15,17-21H2,1-2H3,(H,43,46)(H,44,47).
What are the key properties of 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 670.80 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[5-fluoro-4-[2-[6-methoxy-7-(5-morpholin-4-ylpentyl)quinolin-4-yl]ethyl]-2-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90048398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).