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

C29H36N4O8S2 — CID 139485931

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

3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide (PubChem CID 139485931) has the molecular formula C29H36N4O8S2 and a molecular weight of 632.76 g/mol. Its IUPAC name is 3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide
• PubChem CID: 139485931
• Molecular Formula: C29H36N4O8S2
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.20
• IUPAC Name: 3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide
• SMILES: NC(=O)CCS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C29H36N4O8S2/c30-28(35)8-13-42(36,37)25-6-3-5-24(15-25)40-20-23(34)17-31-22-16-29(41-19-22)9-11-33(12-10-29)43(38,39)26-14-21-4-1-2-7-27(21)32-18-26/h1-7,14-15,18,22-23,31,34H,8-13,16-17,19-20H2,(H2,30,35)
• InChIKey: AEGQGMMQDTYPDD-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 178.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide (CID 139485931) is 3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide.

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

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

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

The InChIKey is AEGQGMMQDTYPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O8S2/c30-28(35)8-13-42(36,37)25-6-3-5-24(15-25)40-20-23(34)17-31-22-16-29(41-19-22)9-11-33(12-10-29)43(38,39)26-14-21-4-1-2-7-27(21)32-18-26/h1-7,14-15,18,22-23,31,34H,8-13,16-17,19-20H2,(H2,30,35).

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

3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide has a molecular weight of 632.76 g/mol, XLogP of 1.23, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide is sourced from PubChem (CID 139485931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).