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

C29H37N3O8S2 — CID 139485463

IUPAC1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)CC(NCC(O)COc2cccc(S(C)(=O)=O)c2)CO3)c(=O)c2ccccc21
InChIInChI=1S/C29H37N3O8S2/c1-3-31-18-27(28(34)25-9-4-5-10-26(25)31)42(37,38)32-13-11-29(12-14-32)16-21(19-40-29)30-17-22(33)20-39-23-7-6-8-24(15-23)41(2,35)36/h4-10,15,18,21-22,30,33H,3,11-14,16-17,19-20H2,1-2H3
InChIKeyPVXLIOIISUUKOQ-UHFFFAOYSA-N
MW619.76 g/mol
LogP1.77
Rot. Bonds10

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

1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one (PubChem CID 139485463) has the molecular formula C29H37N3O8S2 and a molecular weight of 619.76 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one.

Molecular Properties

Compound Name1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one
PubChem CID139485463
Molecular FormulaC29H37N3O8S2
Molecular Weight619.76 g/mol
Exact Mass619.20
IUPAC Name1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)CC(NCC(O)COc2cccc(S(C)(=O)=O)c2)CO3)c(=O)c2ccccc21
InChIInChI=1S/C29H37N3O8S2/c1-3-31-18-27(28(34)25-9-4-5-10-26(25)31)42(37,38)32-13-11-29(12-14-32)16-21(19-40-29)30-17-22(33)20-39-23-7-6-8-24(15-23)41(2,35)36/h4-10,15,18,21-22,30,33H,3,11-14,16-17,19-20H2,1-2H3
InChIKeyPVXLIOIISUUKOQ-UHFFFAOYSA-N
XLogP1.77
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.76
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide
CID 138681487
3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680747
1-ethyl-3-[[3-[[2-hydroxy-3-(3-propan-2-ylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one
CID 139485684
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
3-[[(3R)-3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one
CID 139485531
(2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485614
(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485423
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
3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680889
1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509383
1-(3-methylsulfonylphenoxy)-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509390
3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139486280

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one?
The IUPAC name of 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one (CID 139485463) is 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one.
What is the SMILES notation for 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one?
The canonical SMILES for 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one is CCn1cc(S(=O)(=O)N2CCC3(CC2)CC(NCC(O)COc2cccc(S(C)(=O)=O)c2)CO3)c(=O)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one?
The InChIKey is PVXLIOIISUUKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8S2/c1-3-31-18-27(28(34)25-9-4-5-10-26(25)31)42(37,38)32-13-11-29(12-14-32)16-21(19-40-29)30-17-22(33)20-39-23-7-6-8-24(15-23)41(2,35)36/h4-10,15,18,21-22,30,33H,3,11-14,16-17,19-20H2,1-2H3.
What are the key properties of 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one?
1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one has a molecular weight of 619.76 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one is sourced from PubChem (CID 139485463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).