ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate

C32H41N3O9S2 — CID 139486279

About ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate

ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate (PubChem CID 139486279) has the molecular formula C32H41N3O9S2 and a molecular weight of 675.83 g/mol. Its IUPAC name is ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate
• PubChem CID: 139486279
• Molecular Formula: C32H41N3O9S2
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.23
• IUPAC Name: ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)S(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C32H41N3O9S2/c1-4-42-30(37)31(2,3)45(38,39)27-10-7-9-26(17-27)43-22-25(36)19-33-24-18-32(44-21-24)12-14-35(15-13-32)46(40,41)28-16-23-8-5-6-11-29(23)34-20-28/h5-11,16-17,20,24-25,33,36H,4,12-15,18-19,21-22H2,1-3H3
• InChIKey: SMLANSSZVZPFES-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 161.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate (CID 139486279) is ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate?

The canonical SMILES for ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1.

What is the InChIKey of ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate?

The InChIKey is SMLANSSZVZPFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O9S2/c1-4-42-30(37)31(2,3)45(38,39)27-10-7-9-26(17-27)43-22-25(36)19-33-24-18-32(44-21-24)12-14-35(15-13-32)46(40,41)28-16-23-8-5-6-11-29(23)34-20-28/h5-11,16-17,20,24-25,33,36H,4,12-15,18-19,21-22H2,1-3H3.

What are the key properties of ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate?

ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate has a molecular weight of 675.83 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 139486279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).