[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone

C27H33N3O6S — CID 139486244

IUPAC[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone
SMILESCS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(C(=O)c4c[nH]c5ccccc45)CC3)C2)c1
InChIInChI=1S/C27H33N3O6S/c1-37(33,34)22-6-4-5-21(13-22)35-18-20(31)15-28-19-14-27(36-17-19)9-11-30(12-10-27)26(32)24-16-29-25-8-3-2-7-23(24)25/h2-8,13,16,19-20,28-29,31H,9-12,14-15,17-18H2,1H3
InChIKeyVOZSWVYTTQLAIL-UHFFFAOYSA-N
MW527.64 g/mol
LogP2.36
Rot. Bonds8

About [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone

[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone (PubChem CID 139486244) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone
PubChem CID139486244
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone
SMILESCS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(C(=O)c4c[nH]c5ccccc45)CC3)C2)c1
InChIInChI=1S/C27H33N3O6S/c1-37(33,34)22-6-4-5-21(13-22)35-18-20(31)15-28-19-14-27(36-17-19)9-11-30(12-10-27)26(32)24-16-29-25-8-3-2-7-23(24)25/h2-8,13,16,19-20,28-29,31H,9-12,14-15,17-18H2,1H3
InChIKeyVOZSWVYTTQLAIL-UHFFFAOYSA-N
XLogP2.36
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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)-1-[[8-(3H-benzimidazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485596
(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-[(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-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-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139485594
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
1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485690
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
(2S)-1-[[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139486023

Frequently Asked Questions

What is the IUPAC name of [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone?
The IUPAC name of [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone (CID 139486244) is [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone.
What is the SMILES notation for [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone?
The canonical SMILES for [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone is CS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(C(=O)c4c[nH]c5ccccc45)CC3)C2)c1.
What is the InChIKey of [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone?
The InChIKey is VOZSWVYTTQLAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-37(33,34)22-6-4-5-21(13-22)35-18-20(31)15-28-19-14-27(36-17-19)9-11-30(12-10-27)26(32)24-16-29-25-8-3-2-7-23(24)25/h2-8,13,16,19-20,28-29,31H,9-12,14-15,17-18H2,1H3.
What are the key properties of [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone?
[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone has a molecular weight of 527.64 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone is sourced from PubChem (CID 139486244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).