5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid

C14H17N3O3 — CID 120689002

IUPAC5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CCCC3CCCC32)cn1
InChIInChI=1S/C14H17N3O3/c18-13(10-7-16-11(8-15-10)14(19)20)17-6-2-4-9-3-1-5-12(9)17/h7-9,12H,1-6H2,(H,19,20)
InChIKeyPTQBCYSGQQQIEV-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.58
Rot. Bonds2

About 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid

5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid (PubChem CID 120689002) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid
PubChem CID120689002
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CCCC3CCCC32)cn1
InChIInChI=1S/C14H17N3O3/c18-13(10-7-16-11(8-15-10)14(19)20)17-6-2-4-9-3-1-5-12(9)17/h7-9,12H,1-6H2,(H,19,20)
InChIKeyPTQBCYSGQQQIEV-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloropyrazin-2-yl)methanone
CID 107257889
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-aminopyrazin-2-yl)methanone
CID 113381911
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone
CID 65320580
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(methylamino)-2-pyridinyl]methanone
CID 104641595
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120689094
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid
CID 120689040
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
CID 82747718
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone
CID 113344267
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-hydrazinyl-2-pyridinyl)methanone
CID 65322440
(2-cyclobutylpyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 127625029

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid (CID 120689002) is 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)N2CCCC3CCCC32)cn1.
What is the InChIKey of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid?
The InChIKey is PTQBCYSGQQQIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13(10-7-16-11(8-15-10)14(19)20)17-6-2-4-9-3-1-5-12(9)17/h7-9,12H,1-6H2,(H,19,20).
What are the key properties of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid?
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 120689002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).