6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C48H62N4O7SSi — CID 71290282

About 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 71290282) has the molecular formula C48H62N4O7SSi and a molecular weight of 867.20 g/mol. Its IUPAC name is 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 71290282
• Molecular Formula: C48H62N4O7SSi
• Molecular Weight: 867.20 g/mol
• Exact Mass: 866.41
• IUPAC Name: 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)c5ccc(CCCCOCCCCCCO[Si](C)(C)C(C)(C)C)cc5)c4)cc23)c1
• InChI: InChI=1S/C48H62N4O7SSi/c1-34-29-41(32-42-44(34)50-33-43(46(49)53)45(42)51-37-19-16-20-39(31-37)57-6)60(55,56)40-21-15-18-36(30-40)47(54)52(5)38-24-22-35(23-25-38)17-11-14-27-58-26-12-9-10-13-28-59-61(7,8)48(2,3)4/h15-16,18-25,29-33H,9-14,17,26-28H2,1-8H3,(H2,49,53)(H,50,51)
• InChIKey: RQTKTYYCDMPNFA-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 150.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.20
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 71290282) is 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)c5ccc(CCCCOCCCCCCO[Si](C)(C)C(C)(C)C)cc5)c4)cc23)c1.

What is the InChIKey of 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is RQTKTYYCDMPNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N4O7SSi/c1-34-29-41(32-42-44(34)50-33-43(46(49)53)45(42)51-37-19-16-20-39(31-37)57-6)60(55,56)40-21-15-18-36(30-40)47(54)52(5)38-24-22-35(23-25-38)17-11-14-27-58-26-12-9-10-13-28-59-61(7,8)48(2,3)4/h15-16,18-25,29-33H,9-14,17,26-28H2,1-8H3,(H2,49,53)(H,50,51).

What are the key properties of 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 867.20 g/mol, XLogP of 10.43, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 71290282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).