(3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C14H17N5O2 — CID 138051628

IUPAC(3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCCC[C@@H]1CN(c1cncc3ncnn13)C2
InChIInChI=1S/C14H17N5O2/c20-13(21)14-4-2-1-3-10(14)7-18(8-14)12-6-15-5-11-16-9-17-19(11)12/h5-6,9-10H,1-4,7-8H2,(H,20,21)/t10-,14-/m1/s1
InChIKeyKQBRJCXVVUALBJ-QMTHXVAHSA-N
MW287.32 g/mol
LogP1.21
Rot. Bonds2

About (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 138051628) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID138051628
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name(3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCCC[C@@H]1CN(c1cncc3ncnn13)C2
InChIInChI=1S/C14H17N5O2/c20-13(21)14-4-2-1-3-10(14)7-18(8-14)12-6-15-5-11-16-9-17-19(11)12/h5-6,9-10H,1-4,7-8H2,(H,20,21)/t10-,14-/m1/s1
InChIKeyKQBRJCXVVUALBJ-QMTHXVAHSA-N
XLogP1.21
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063260
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 138051627
(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063579
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063123
(3aS,6aR)-2-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063173
(3aS,6aR)-2-[(2-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092979
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063342
(3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063370
(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063268

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 138051628) is (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is O=C(O)[C@@]12CCCC[C@@H]1CN(c1cncc3ncnn13)C2.
What is the InChIKey of (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is KQBRJCXVVUALBJ-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-13(21)14-4-2-1-3-10(14)7-18(8-14)12-6-15-5-11-16-9-17-19(11)12/h5-6,9-10H,1-4,7-8H2,(H,20,21)/t10-,14-/m1/s1.
What are the key properties of (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 138051628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).