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

C41H55N5O6SSi — CID 66988288

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

6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 66988288) has the molecular formula C41H55N5O6SSi and a molecular weight of 774.07 g/mol. Its IUPAC name is 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 66988288
• Molecular Formula: C41H55N5O6SSi
• Molecular Weight: 774.07 g/mol
• Exact Mass: 773.36
• IUPAC Name: 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-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)N5CCN(CCCCCCO[Si](C)(C)C(C)(C)C)CC5)c4)cc23)c1
• InChI: InChI=1S/C41H55N5O6SSi/c1-29-24-34(27-35-37(29)43-28-36(39(42)47)38(35)44-31-15-13-16-32(26-31)51-5)53(49,50)33-17-12-14-30(25-33)40(48)46-21-19-45(20-22-46)18-10-8-9-11-23-52-54(6,7)41(2,3)4/h12-17,24-28H,8-11,18-23H2,1-7H3,(H2,42,47)(H,43,44)
• InChIKey: GQGMDQXDRAYTRE-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 144.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.07
LogP ≤ 5	7.57
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]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 66988288) is 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-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]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-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)N5CCN(CCCCCCO[Si](C)(C)C(C)(C)C)CC5)c4)cc23)c1.

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

The InChIKey is GQGMDQXDRAYTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O6SSi/c1-29-24-34(27-35-37(29)43-28-36(39(42)47)38(35)44-31-15-13-16-32(26-31)51-5)53(49,50)33-17-12-14-30(25-33)40(48)46-21-19-45(20-22-46)18-10-8-9-11-23-52-54(6,7)41(2,3)4/h12-17,24-28H,8-11,18-23H2,1-7H3,(H2,42,47)(H,43,44).

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

6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 774.07 g/mol, XLogP of 7.57, 15 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]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 66988288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).