tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate

C41H45N3O10S — CID 171083446

About tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate (PubChem CID 171083446) has the molecular formula C41H45N3O10S and a molecular weight of 771.89 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate
• PubChem CID: 171083446
• Molecular Formula: C41H45N3O10S
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.28
• IUPAC Name: tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate
• SMILES: COC(=O)c1ccc(Oc2cccc(OCCOC3CCN(C(=O)OC(C)(C)C)CC3)c2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C41H45N3O10S/c1-27-10-13-32(14-11-27)55(48,49)44-21-18-33-35(26-42(5)38(45)37(33)44)34-24-28(39(46)50-6)12-15-36(34)53-31-9-7-8-30(25-31)52-23-22-51-29-16-19-43(20-17-29)40(47)54-41(2,3)4/h7-15,18,21,24-26,29H,16-17,19-20,22-23H2,1-6H3
• InChIKey: RKAGUJVOKMMZES-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 144.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate (CID 171083446) is tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate is COC(=O)c1ccc(Oc2cccc(OCCOC3CCN(C(=O)OC(C)(C)C)CC3)c2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate?

The InChIKey is RKAGUJVOKMMZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O10S/c1-27-10-13-32(14-11-27)55(48,49)44-21-18-33-35(26-42(5)38(45)37(33)44)34-24-28(39(46)50-6)12-15-36(34)53-31-9-7-8-30(25-31)52-23-22-51-29-16-19-43(20-17-29)40(47)54-41(2,3)4/h7-15,18,21,24-26,29H,16-17,19-20,22-23H2,1-6H3.

What are the key properties of tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate?

tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate has a molecular weight of 771.89 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 171083446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).