(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid

C18H19N3O3 — CID 146484794

IUPAC(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC[C@H]([C@H]3c4ccccc4-c4cncn43)[C@@H]2O)C1
InChIInChI=1S/C18H19N3O3/c22-16-13(5-6-18(16)8-20(9-18)17(23)24)15-12-4-2-1-3-11(12)14-7-19-10-21(14)15/h1-4,7,10,13,15-16,22H,5-6,8-9H2,(H,23,24)/t13-,15-,16+/m1/s1
InChIKeyCJCNBDVIQYUUOD-BMFZPTHFSA-N
MW325.37 g/mol
LogP2.20
Rot. Bonds1

About (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid

(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid (PubChem CID 146484794) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
PubChem CID146484794
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC[C@H]([C@H]3c4ccccc4-c4cncn43)[C@@H]2O)C1
InChIInChI=1S/C18H19N3O3/c22-16-13(5-6-18(16)8-20(9-18)17(23)24)15-12-4-2-1-3-11(12)14-7-19-10-21(14)15/h1-4,7,10,13,15-16,22H,5-6,8-9H2,(H,23,24)/t13-,15-,16+/m1/s1
InChIKeyCJCNBDVIQYUUOD-BMFZPTHFSA-N
XLogP2.20
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid?
The IUPAC name of (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid (CID 146484794) is (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid.
What is the SMILES notation for (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid?
The canonical SMILES for (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid is O=C(O)N1CC2(CC[C@H]([C@H]3c4ccccc4-c4cncn43)[C@@H]2O)C1.
What is the InChIKey of (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid?
The InChIKey is CJCNBDVIQYUUOD-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-16-13(5-6-18(16)8-20(9-18)17(23)24)15-12-4-2-1-3-11(12)14-7-19-10-21(14)15/h1-4,7,10,13,15-16,22H,5-6,8-9H2,(H,23,24)/t13-,15-,16+/m1/s1.
What are the key properties of (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid?
(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 146484794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).