(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid

C19H21N3O3 — CID 137406140

IUPAC(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O
InChIInChI=1S/C19H21N3O3/c23-17-14(9-19(17)5-7-21(8-6-19)18(24)25)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h1-4,10-11,14,16-17,23H,5-9H2,(H,24,25)/t14-,16+,17+/m0/s1
InChIKeyDIYHXZXZHZGUFV-USXIJHARSA-N
MW339.39 g/mol
LogP2.59
Rot. Bonds1

About (2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid

(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 137406140) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 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-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
PubChem CID137406140
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O
InChIInChI=1S/C19H21N3O3/c23-17-14(9-19(17)5-7-21(8-6-19)18(24)25)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h1-4,10-11,14,16-17,23H,5-9H2,(H,24,25)/t14-,16+,17+/m0/s1
InChIKeyDIYHXZXZHZGUFV-USXIJHARSA-N
XLogP2.59
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylic acid
CID 137405946
(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 137405962
(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)-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
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
(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
CID 146484794
(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685
N-[1-[(2S,3R)-3-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonan-7-yl]-1-oxopropan-2-yl]formamide
CID 146484747
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
1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 146484849

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-carboxylic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid (CID 137406140) is (2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid is O=C(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-carboxylic acid?
The InChIKey is DIYHXZXZHZGUFV-USXIJHARSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-17-14(9-19(17)5-7-21(8-6-19)18(24)25)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h1-4,10-11,14,16-17,23H,5-9H2,(H,24,25)/t14-,16+,17+/m0/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-carboxylic acid?
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 137406140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).