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

C20H25N3O3S — CID 129296784

IUPAC(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
SMILESCCS(=O)(=O)N1CCC2(CC1)C[C@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C20H25N3O3S/c1-2-27(25,26)22-9-7-20(8-10-22)11-16(19(20)24)18-15-6-4-3-5-14(15)17-12-21-13-23(17)18/h3-6,12-13,16,18-19,24H,2,7-11H2,1H3/t16-,18-,19+/m1/s1
InChIKeyWBXPVQNFLIFCIA-QRQLOZEOSA-N
MW387.51 g/mol
LogP2.27
Rot. Bonds3

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

(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol (PubChem CID 129296784) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol.

Molecular Properties

Compound Name(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
PubChem CID129296784
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
SMILESCCS(=O)(=O)N1CCC2(CC1)C[C@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C20H25N3O3S/c1-2-27(25,26)22-9-7-20(8-10-22)11-16(19(20)24)18-15-6-4-3-5-14(15)17-12-21-13-23(17)18/h3-6,12-13,16,18-19,24H,2,7-11H2,1H3/t16-,18-,19+/m1/s1
InChIKeyWBXPVQNFLIFCIA-QRQLOZEOSA-N
XLogP2.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(aminomethylsulfonyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonan-3-ol
CID 137387019
(3S,4S)-8-ethylsulfonyl-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-4-ol
CID 129296708
(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
(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 137387584
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 137406140
(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
(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 137405962
(3R,4R)-1-ethylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidin-3-ol
CID 129282505
4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-sulfonamide
CID 137373726
(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 137405648
(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol?
The IUPAC name of (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol (CID 129296784) is (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol.
What is the SMILES notation for (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol?
The canonical SMILES for (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol is CCS(=O)(=O)N1CCC2(CC1)C[C@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O.
What is the InChIKey of (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol?
The InChIKey is WBXPVQNFLIFCIA-QRQLOZEOSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-2-27(25,26)22-9-7-20(8-10-22)11-16(19(20)24)18-15-6-4-3-5-14(15)17-12-21-13-23(17)18/h3-6,12-13,16,18-19,24H,2,7-11H2,1H3/t16-,18-,19+/m1/s1.
What are the key properties of (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol?
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol has a molecular weight of 387.51 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol is sourced from PubChem (CID 129296784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).