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

C33H39Cl2N5O5 — CID 72695181

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

tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 72695181) has the molecular formula C33H39Cl2N5O5 and a molecular weight of 656.61 g/mol. Its IUPAC name is tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-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-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 72695181
• Molecular Formula: C33H39Cl2N5O5
• Molecular Weight: 656.61 g/mol
• Exact Mass: 655.23
• IUPAC Name: tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C33H39Cl2N5O5/c1-32(2,3)45-31(41)40-19-33(20-40)7-10-39(11-8-33)9-6-12-44-29-15-25-22(13-28(29)43-5)30(21(17-36)18-37-25)38-26-16-27(42-4)24(35)14-23(26)34/h13-16,18H,6-12,19-20H2,1-5H3,(H,37,38)
• InChIKey: HZYXKWXEPKWEFX-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 109.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	7.28
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-methoxyanilino)-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-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 72695181) is tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-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-methoxyanilino)-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-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)c(OC)cc23)c(Cl)cc1Cl.

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

The InChIKey is HZYXKWXEPKWEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O5/c1-32(2,3)45-31(41)40-19-33(20-40)7-10-39(11-8-33)9-6-12-44-29-15-25-22(13-28(29)43-5)30(21(17-36)18-37-25)38-26-16-27(42-4)24(35)14-23(26)34/h13-16,18H,6-12,19-20H2,1-5H3,(H,37,38).

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

tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 656.61 g/mol, XLogP of 7.28, 9 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-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 72695181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).