6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C42H56N4O7SSi — CID 66988582

About 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 66988582) has the molecular formula C42H56N4O7SSi and a molecular weight of 789.08 g/mol. Its IUPAC name is 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 66988582
• Molecular Formula: C42H56N4O7SSi
• Molecular Weight: 789.08 g/mol
• Exact Mass: 788.36
• IUPAC Name: 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N5CCC(OCCCCCCO[Si](C)(C)C(C)(C)C)CC5)c4)cc23)c1
• InChI: InChI=1S/C42H56N4O7SSi/c1-29-24-35(27-36-38(29)44-28-37(40(43)47)39(36)45-31-15-13-16-33(26-31)51-5)54(49,50)34-17-12-14-30(25-34)41(48)46-20-18-32(19-21-46)52-22-10-8-9-11-23-53-55(6,7)42(2,3)4/h12-17,24-28,32H,8-11,18-23H2,1-7H3,(H2,43,47)(H,44,45)
• InChIKey: UKONNSDTLADXGD-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 150.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.08
LogP ≤ 5	8.43
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-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 66988582) is 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N5CCC(OCCCCCCO[Si](C)(C)C(C)(C)C)CC5)c4)cc23)c1.

What is the InChIKey of 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is UKONNSDTLADXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N4O7SSi/c1-29-24-35(27-36-38(29)44-28-37(40(43)47)39(36)45-31-15-13-16-33(26-31)51-5)54(49,50)34-17-12-14-30(25-34)41(48)46-20-18-32(19-21-46)52-22-10-8-9-11-23-53-55(6,7)42(2,3)4/h12-17,24-28,32H,8-11,18-23H2,1-7H3,(H2,43,47)(H,44,45).

What are the key properties of 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 789.08 g/mol, XLogP of 8.43, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 66988582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).