(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

C36H44N8O6S2 — CID 157198361

IUPAC(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
SMILESNS(=O)(=O)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O.NS(=O)(=O)N1CCC2(CC1)C[C@H]([C@@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/2C18H22N4O3S/c2*19-26(24,25)21-7-5-18(6-8-21)9-14(17(18)23)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h2*1-4,10-11,14,16-17,23H,5-9H2,(H2,19,24,25)/t2*14-,16+,17+/m10/s1
InChIKeyAQMXBSUPXRQSGA-WURNRQSGSA-N
MW748.93 g/mol
LogP2.24
Rot. Bonds4

About (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

(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 (PubChem CID 157198361) has the molecular formula C36H44N8O6S2 and a molecular weight of 748.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157198361
Molecular FormulaC36H44N8O6S2
Molecular Weight748.93 g/mol
Exact Mass748.28
IUPAC Name(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
SMILESNS(=O)(=O)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O.NS(=O)(=O)N1CCC2(CC1)C[C@H]([C@@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/2C18H22N4O3S/c2*19-26(24,25)21-7-5-18(6-8-21)9-14(17(18)23)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h2*1-4,10-11,14,16-17,23H,5-9H2,(H2,19,24,25)/t2*14-,16+,17+/m10/s1
InChIKeyAQMXBSUPXRQSGA-WURNRQSGSA-N
XLogP2.24
TPSA202.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.93
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 129296451
7-(aminomethylsulfonyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonan-3-ol
CID 137387019
4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-sulfonamide
CID 137373726
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 137387584
(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
(4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282470
(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282399
(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685
(3S,4S)-8-ethylsulfonyl-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-4-ol
CID 129296708
(3S,4S)-3-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
CID 129282644

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NS(=O)(=O)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O.NS(=O)(=O)N1CCC2(CC1)C[C@H]([C@@H]1c3ccccc3-c3cncn31)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is AQMXBSUPXRQSGA-WURNRQSGSA-N. The full InChI is InChI=1S/2C18H22N4O3S/c2*19-26(24,25)21-7-5-18(6-8-21)9-14(17(18)23)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h2*1-4,10-11,14,16-17,23H,5-9H2,(H2,19,24,25)/t2*14-,16+,17+/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 748.93 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157198361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).