1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one

C31H41N3O8S2 — CID 139485683

About 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one

1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one (PubChem CID 139485683) has the molecular formula C31H41N3O8S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one.

Molecular Properties

• Compound Name: 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one
• PubChem CID: 139485683
• Molecular Formula: C31H41N3O8S2
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.23
• IUPAC Name: 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one
• SMILES: CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NCC(O)COc2cccc(S(=O)(=O)C(C)C)c2)CO3)c(=O)c2ccccc21
• InChI: InChI=1S/C31H41N3O8S2/c1-4-33-19-29(30(36)27-10-5-6-11-28(27)33)44(39,40)34-14-12-31(13-15-34)17-23(20-42-31)32-18-24(35)21-41-25-8-7-9-26(16-25)43(37,38)22(2)3/h5-11,16,19,22-24,32,35H,4,12-15,17-18,20-21H2,1-3H3/t23-,24?/m1/s1
• InChIKey: XBGJUCGYFZSFBY-MIHMCVIASA-N
• XLogP: 2.55
• TPSA: 144.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one?

The IUPAC name of 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one (CID 139485683) is 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one.

What is the SMILES notation for 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one?

The canonical SMILES for 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one is CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NCC(O)COc2cccc(S(=O)(=O)C(C)C)c2)CO3)c(=O)c2ccccc21.

What is the InChIKey of 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one?

The InChIKey is XBGJUCGYFZSFBY-MIHMCVIASA-N. The full InChI is InChI=1S/C31H41N3O8S2/c1-4-33-19-29(30(36)27-10-5-6-11-28(27)33)44(39,40)34-14-12-31(13-15-34)17-23(20-42-31)32-18-24(35)21-41-25-8-7-9-26(16-25)43(37,38)22(2)3/h5-11,16,19,22-24,32,35H,4,12-15,17-18,20-21H2,1-3H3/t23-,24?/m1/s1.

What are the key properties of 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one?

1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one has a molecular weight of 647.82 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[(3R)-3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one is sourced from PubChem (CID 139485683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).