N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide

C41H40F3N3O6 — CID 58732930

About N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide

N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide (PubChem CID 58732930) has the molecular formula C41H40F3N3O6 and a molecular weight of 727.78 g/mol. Its IUPAC name is N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide
• PubChem CID: 58732930
• Molecular Formula: C41H40F3N3O6
• Molecular Weight: 727.78 g/mol
• Exact Mass: 727.29
• IUPAC Name: N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide
• SMILES: COc1cc2c(Oc3ccc4c(C(=O)Nc5cc(C(F)(F)F)ccc5C5CC(C)(C)C5=O)cccc4c3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C41H40F3N3O6/c1-40(2)24-32(38(40)48)29-10-8-26(41(42,43)44)21-34(29)46-39(49)30-7-4-6-25-20-27(9-11-28(25)30)53-35-12-13-45-33-23-37(36(50-3)22-31(33)35)52-17-5-14-47-15-18-51-19-16-47/h4,6-13,20-23,32H,5,14-19,24H2,1-3H3,(H,46,49)
• InChIKey: QKLNXECMORIXSF-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.78
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The IUPAC name of N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide (CID 58732930) is N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide.

What is the SMILES notation for N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The canonical SMILES for N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide is COc1cc2c(Oc3ccc4c(C(=O)Nc5cc(C(F)(F)F)ccc5C5CC(C)(C)C5=O)cccc4c3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The InChIKey is QKLNXECMORIXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N3O6/c1-40(2)24-32(38(40)48)29-10-8-26(41(42,43)44)21-34(29)46-39(49)30-7-4-6-25-20-27(9-11-28(25)30)53-35-12-13-45-33-23-37(36(50-3)22-31(33)35)52-17-5-14-47-15-18-51-19-16-47/h4,6-13,20-23,32H,5,14-19,24H2,1-3H3,(H,46,49).

What are the key properties of N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?

N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide has a molecular weight of 727.78 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,3-dimethyl-2-oxocyclobutyl)-5-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide is sourced from PubChem (CID 58732930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).