5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid

C14H17N3O3 — CID 120689040

IUPAC5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CC3CCCCC3C2)cn1
InChIInChI=1S/C14H17N3O3/c18-13(11-5-16-12(6-15-11)14(19)20)17-7-9-3-1-2-4-10(9)8-17/h5-6,9-10H,1-4,7-8H2,(H,19,20)
InChIKeyLGTSJGPKXKMASQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.44
Rot. Bonds2

About 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid

5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid (PubChem CID 120689040) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid
PubChem CID120689040
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CC3CCCCC3C2)cn1
InChIInChI=1S/C14H17N3O3/c18-13(11-5-16-12(6-15-11)14(19)20)17-7-9-3-1-2-4-10(9)8-17/h5-6,9-10H,1-4,7-8H2,(H,19,20)
InChIKeyLGTSJGPKXKMASQ-UHFFFAOYSA-N
XLogP1.44
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(pyrrolidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 117213082
5-(3-methoxyazetidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120689034
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120689002
5-[4-(3-cyclopentylpropanoyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120684948
5-(4-ethenylpiperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120690280
5-[3-(methoxymethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685568
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
5-cyclopentylpyrazine-2-carboxylic acid
CID 135241231
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120689094
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
5-(3-methyl-4-phenylpiperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120685797
(3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 30082310

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid (CID 120689040) is 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)N2CC3CCCCC3C2)cn1.
What is the InChIKey of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid?
The InChIKey is LGTSJGPKXKMASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13(11-5-16-12(6-15-11)14(19)20)17-7-9-3-1-2-4-10(9)8-17/h5-6,9-10H,1-4,7-8H2,(H,19,20).
What are the key properties of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid?
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 120689040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).