3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one

C32H41N3O8S2 — CID 139485534

IUPAC3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](N(CC(C)O)Oc2cccc(S(=O)(=O)C4CC4)c2)CO3)c(=O)c2ccc(C)cc21
InChIInChI=1S/C32H41N3O8S2/c1-4-33-20-30(31(37)28-11-8-22(2)16-29(28)33)45(40,41)34-14-12-32(13-15-34)18-24(21-42-32)35(19-23(3)36)43-25-6-5-7-27(17-25)44(38,39)26-9-10-26/h5-8,11,16-17,20,23-24,26,36H,4,9-10,12-15,18-19,21H2,1-3H3/t23?,24-/m1/s1
InChIKeyXFWOKQDRFFIEIL-XMMISQBUSA-N
MW659.83 g/mol
LogP3.25
Rot. Bonds10

About 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one

3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one (PubChem CID 139485534) has the molecular formula C32H41N3O8S2 and a molecular weight of 659.83 g/mol. Its IUPAC name is 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one.

Molecular Properties

Compound Name3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one
PubChem CID139485534
Molecular FormulaC32H41N3O8S2
Molecular Weight659.83 g/mol
Exact Mass659.23
IUPAC Name3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](N(CC(C)O)Oc2cccc(S(=O)(=O)C4CC4)c2)CO3)c(=O)c2ccc(C)cc21
InChIInChI=1S/C32H41N3O8S2/c1-4-33-20-30(31(37)28-11-8-22(2)16-29(28)33)45(40,41)34-14-12-32(13-15-34)18-24(21-42-32)35(19-23(3)36)43-25-6-5-7-27(17-25)44(38,39)26-9-10-26/h5-8,11,16-17,20,23-24,26,36H,4,9-10,12-15,18-19,21H2,1-3H3/t23?,24-/m1/s1
InChIKeyXFWOKQDRFFIEIL-XMMISQBUSA-N
XLogP3.25
TPSA135.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one
CID 139486076
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
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
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
3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one
CID 167484917
[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 153303650
[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid
CID 139485542
(2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
CID 157164974
1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139486080

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one?
The IUPAC name of 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one (CID 139485534) is 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one.
What is the SMILES notation for 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one?
The canonical SMILES for 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one is CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](N(CC(C)O)Oc2cccc(S(=O)(=O)C4CC4)c2)CO3)c(=O)c2ccc(C)cc21.
What is the InChIKey of 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one?
The InChIKey is XFWOKQDRFFIEIL-XMMISQBUSA-N. The full InChI is InChI=1S/C32H41N3O8S2/c1-4-33-20-30(31(37)28-11-8-22(2)16-29(28)33)45(40,41)34-14-12-32(13-15-34)18-24(21-42-32)35(19-23(3)36)43-25-6-5-7-27(17-25)44(38,39)26-9-10-26/h5-8,11,16-17,20,23-24,26,36H,4,9-10,12-15,18-19,21H2,1-3H3/t23?,24-/m1/s1.
What are the key properties of 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one?
3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one has a molecular weight of 659.83 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[(3-cyclopropylsulfonylphenoxy)-(2-hydroxypropyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1-ethyl-7-methylquinolin-4-one is sourced from PubChem (CID 139485534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).