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

C32H41N3O8S2 — CID 139485531

IUPAC3-[[(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
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)c(=O)c2ccc(C)cc21
InChIInChI=1S/C32H41N3O8S2/c1-3-34-19-30(31(37)28-10-7-22(2)15-29(28)34)45(40,41)35-13-11-32(12-14-35)17-23(20-43-32)33-18-24(36)21-42-25-5-4-6-27(16-25)44(38,39)26-8-9-26/h4-7,10,15-16,19,23-24,26,33,36H,3,8-9,11-14,17-18,20-21H2,1-2H3/t23-,24+/m1/s1
InChIKeyFGLSFYMTIKKWHT-RPWUZVMVSA-N
MW659.83 g/mol
LogP2.61
Rot. Bonds11

About 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

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 (PubChem CID 139485531) has the molecular formula C32H41N3O8S2 and a molecular weight of 659.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID139485531
Molecular FormulaC32H41N3O8S2
Molecular Weight659.83 g/mol
Exact Mass659.23
IUPAC Name3-[[(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
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)c(=O)c2ccc(C)cc21
InChIInChI=1S/C32H41N3O8S2/c1-3-34-19-30(31(37)28-10-7-22(2)15-29(28)34)45(40,41)35-13-11-32(12-14-35)17-23(20-43-32)33-18-24(36)21-42-25-5-4-6-27(16-25)44(38,39)26-8-9-26/h4-7,10,15-16,19,23-24,26,33,36H,3,8-9,11-14,17-18,20-21H2,1-2H3/t23-,24+/m1/s1
InChIKeyFGLSFYMTIKKWHT-RPWUZVMVSA-N
XLogP2.61
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)c(=O)c2ccc(C)cc21.
What is the InChIKey of 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?
The InChIKey is FGLSFYMTIKKWHT-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H41N3O8S2/c1-3-34-19-30(31(37)28-10-7-22(2)15-29(28)34)45(40,41)35-13-11-32(12-14-35)17-23(20-43-32)33-18-24(36)21-42-25-5-4-6-27(16-25)44(38,39)26-8-9-26/h4-7,10,15-16,19,23-24,26,33,36H,3,8-9,11-14,17-18,20-21H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 659.83 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139485531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).