trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide

C35H36F2N4O6 — CID 130421936

About trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide

trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide (PubChem CID 130421936) has the molecular formula C35H36F2N4O6 and a molecular weight of 646.69 g/mol. Its IUPAC name is trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide
• PubChem CID: 130421936
• Molecular Formula: C35H36F2N4O6
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.26
• IUPAC Name: trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3cc(F)cc(NC(=O)[C@@]4(C(=O)Nc5ccc(F)cc5)C[C@H]4C)c3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C35H36F2N4O6/c1-22-21-35(22,33(42)39-25-6-4-23(36)5-7-25)34(43)40-26-16-24(37)17-27(18-26)47-30-8-9-38-29-20-32(31(44-2)19-28(29)30)46-13-3-10-41-11-14-45-15-12-41/h4-9,16-20,22H,3,10-15,21H2,1-2H3,(H,39,42)(H,40,43)/t22-,35+/m1/s1
• InChIKey: TWQWBVDEZMJPQC-DGOBPVDHSA-N
• XLogP: 6.02
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide?

The IUPAC name of trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide (CID 130421936) is trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3cc(F)cc(NC(=O)[C@@]4(C(=O)Nc5ccc(F)cc5)C[C@H]4C)c3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide?

The InChIKey is TWQWBVDEZMJPQC-DGOBPVDHSA-N. The full InChI is InChI=1S/C35H36F2N4O6/c1-22-21-35(22,33(42)39-25-6-4-23(36)5-7-25)34(43)40-26-16-24(37)17-27(18-26)47-30-8-9-38-29-20-32(31(44-2)19-28(29)30)46-13-3-10-41-11-14-45-15-12-41/h4-9,16-20,22H,3,10-15,21H2,1-2H3,(H,39,42)(H,40,43)/t22-,35+/m1/s1.

What are the key properties of trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide?

trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 646.69 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 130421936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).