2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol

C21H25N3O2S — CID 142510327

IUPAC2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol
SMILESOC1C(C2c3ccccc3-c3cncn32)CC12CCN(SC1COC1)CC2
InChIInChI=1S/C21H25N3O2S/c25-20-17(9-21(20)5-7-23(8-6-21)27-14-11-26-12-14)19-16-4-2-1-3-15(16)18-10-22-13-24(18)19/h1-4,10,13-14,17,19-20,25H,5-9,11-12H2
InChIKeyMHTGVZUFINGZNP-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.96
Rot. Bonds3

About 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol

2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol (PubChem CID 142510327) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol.

Molecular Properties

Compound Name2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol
PubChem CID142510327
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol
SMILESOC1C(C2c3ccccc3-c3cncn32)CC12CCN(SC1COC1)CC2
InChIInChI=1S/C21H25N3O2S/c25-20-17(9-21(20)5-7-23(8-6-21)27-14-11-26-12-14)19-16-4-2-1-3-15(16)18-10-22-13-24(18)19/h1-4,10,13-14,17,19-20,25H,5-9,11-12H2
InChIKeyMHTGVZUFINGZNP-UHFFFAOYSA-N
XLogP2.96
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685
(2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
CID 137387032
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 137406140
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide;(2R,3S)-3-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 157198361
(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 129296451
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
7-(aminomethylsulfonyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonan-3-ol
CID 137387019
(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 137387584
(3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]oxolan-3-ol
CID 129282697
(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 137405962
1-[4-[(2S,3R)-3-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonane-7-carbonyl]piperidin-1-yl]ethanone
CID 146484752
tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate
CID 137387091

Frequently Asked Questions

What is the IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol?
The IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol (CID 142510327) is 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol.
What is the SMILES notation for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol?
The canonical SMILES for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol is OC1C(C2c3ccccc3-c3cncn32)CC12CCN(SC1COC1)CC2.
What is the InChIKey of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol?
The InChIKey is MHTGVZUFINGZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-20-17(9-21(20)5-7-23(8-6-21)27-14-11-26-12-14)19-16-4-2-1-3-15(16)18-10-22-13-24(18)19/h1-4,10,13-14,17,19-20,25H,5-9,11-12H2.
What are the key properties of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol?
2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol has a molecular weight of 383.52 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol is sourced from PubChem (CID 142510327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).