3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C27H34N4O8S2 — CID 138681059

About 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681059) has the molecular formula C27H34N4O8S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681059
• Molecular Formula: C27H34N4O8S2
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.18
• IUPAC Name: 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4c[nH]c5ccccc5c4=O)CC3)C2)c1
• InChI: InChI=1S/C27H34N4O8S2/c1-28-40(34,35)22-6-4-5-21(13-22)38-18-20(32)15-29-19-14-27(39-17-19)9-11-31(12-10-27)41(36,37)25-16-30-24-8-3-2-7-23(24)26(25)33/h2-8,13,16,19-20,28-29,32H,9-12,14-15,17-18H2,1H3,(H,30,33)/t19-,20?/m1/s1
• InChIKey: ICSMBCUTJHVNTH-FIWHBWSRSA-N
• XLogP: 0.78
• TPSA: 167.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681059) is 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4c[nH]c5ccccc5c4=O)CC3)C2)c1.

What is the InChIKey of 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is ICSMBCUTJHVNTH-FIWHBWSRSA-N. The full InChI is InChI=1S/C27H34N4O8S2/c1-28-40(34,35)22-6-4-5-21(13-22)38-18-20(32)15-29-19-14-27(39-17-19)9-11-31(12-10-27)41(36,37)25-16-30-24-8-3-2-7-23(24)26(25)33/h2-8,13,16,19-20,28-29,32H,9-12,14-15,17-18H2,1H3,(H,30,33)/t19-,20?/m1/s1.

What are the key properties of 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 606.72 g/mol, XLogP of 0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[[(3R)-8-[(4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).