tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C39H42Cl2FN5O5 — CID 72694565

About tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 72694565) has the molecular formula C39H42Cl2FN5O5 and a molecular weight of 750.70 g/mol. Its IUPAC name is tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 72694565
• Molecular Formula: C39H42Cl2FN5O5
• Molecular Weight: 750.70 g/mol
• Exact Mass: 749.25
• IUPAC Name: tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: COc1cc2c(Nc3cc(OCc4cccc(F)c4)c(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C39H42Cl2FN5O5/c1-38(2,3)52-37(48)47-23-39(24-47)9-12-46(13-10-39)11-6-14-50-35-18-31-28(16-34(35)49-4)36(26(20-43)21-44-31)45-32-19-33(30(41)17-29(32)40)51-22-25-7-5-8-27(42)15-25/h5,7-8,15-19,21H,6,9-14,22-24H2,1-4H3,(H,44,45)
• InChIKey: FGVXFEKHOLVSKD-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 109.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.70
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 72694565) is tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is COc1cc2c(Nc3cc(OCc4cccc(F)c4)c(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is FGVXFEKHOLVSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2FN5O5/c1-38(2,3)52-37(48)47-23-39(24-47)9-12-46(13-10-39)11-6-14-50-35-18-31-28(16-34(35)49-4)36(26(20-43)21-44-31)45-32-19-33(30(41)17-29(32)40)51-22-25-7-5-8-27(42)15-25/h5,7-8,15-19,21H,6,9-14,22-24H2,1-4H3,(H,44,45).

What are the key properties of tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 750.70 g/mol, XLogP of 8.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-[3-cyano-4-[2,4-dichloro-5-[(3-fluorophenyl)methoxy]anilino]-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 72694565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).