(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C17H17N3O3 — CID 137405962

IUPAC(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(C[C@@H]([C@@H]3c4ccccc4-c4cncn43)[C@@H]2O)C1
InChIInChI=1S/C17H17N3O3/c21-15-12(5-17(15)7-19(8-17)16(22)23)14-11-4-2-1-3-10(11)13-6-18-9-20(13)14/h1-4,6,9,12,14-15,21H,5,7-8H2,(H,22,23)/t12-,14-,15-/m0/s1
InChIKeyVYSXJGSRXNELPF-QEJZJMRPSA-N
MW311.34 g/mol
LogP1.81
Rot. Bonds1

About (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 137405962) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID137405962
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(C[C@@H]([C@@H]3c4ccccc4-c4cncn43)[C@@H]2O)C1
InChIInChI=1S/C17H17N3O3/c21-15-12(5-17(15)7-19(8-17)16(22)23)14-11-4-2-1-3-10(11)13-6-18-9-20(13)14/h1-4,6,9,12,14-15,21H,5,7-8H2,(H,22,23)/t12-,14-,15-/m0/s1
InChIKeyVYSXJGSRXNELPF-QEJZJMRPSA-N
XLogP1.81
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 137406140
(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,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685
(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid
CID 146484848
(3S,4S)-4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylic acid
CID 137405946
trans-(1S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylcyclobutan-1-ol
CID 129283118
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 137405962) is (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is O=C(O)N1CC2(C[C@@H]([C@@H]3c4ccccc4-c4cncn43)[C@@H]2O)C1.
What is the InChIKey of (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is VYSXJGSRXNELPF-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-15-12(5-17(15)7-19(8-17)16(22)23)14-11-4-2-1-3-10(11)13-6-18-9-20(13)14/h1-4,6,9,12,14-15,21H,5,7-8H2,(H,22,23)/t12-,14-,15-/m0/s1.
What are the key properties of (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 137405962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).