tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate

C32H48N4O9S — CID 138579132

About tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 138579132) has the molecular formula C32H48N4O9S and a molecular weight of 664.82 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 138579132
• Molecular Formula: C32H48N4O9S
• Molecular Weight: 664.82 g/mol
• Exact Mass: 664.31
• IUPAC Name: tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate
• SMILES: Cc1[nH]nc(Nc2ccnc3cc(OCCOCCOCCOCCOCC(=O)OC(C)(C)C)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C32H48N4O9S/c1-22-23(2)35-36-30(22)34-25-9-10-33-26-20-27(28(19-24(25)26)46(38,39)32(6,7)8)44-18-17-42-14-13-40-11-12-41-15-16-43-21-29(37)45-31(3,4)5/h9-10,19-20H,11-18,21H2,1-8H3,(H2,33,34,35,36)
• InChIKey: ASEJTXSIXUFXHN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 160.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.82
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 138579132) is tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate is Cc1[nH]nc(Nc2ccnc3cc(OCCOCCOCCOCCOCC(=O)OC(C)(C)C)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate?

The InChIKey is ASEJTXSIXUFXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O9S/c1-22-23(2)35-36-30(22)34-25-9-10-33-26-20-27(28(19-24(25)26)46(38,39)32(6,7)8)44-18-17-42-14-13-40-11-12-41-15-16-43-21-29(37)45-31(3,4)5/h9-10,19-20H,11-18,21H2,1-8H3,(H2,33,34,35,36).

What are the key properties of tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 664.82 g/mol, XLogP of 4.68, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 138579132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).