1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid

C13H17N3O3 — CID 64561466

IUPAC1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid
SMILESCc1cnc(C(=O)N2CCCCCC2C(=O)O)cn1
InChIInChI=1S/C13H17N3O3/c1-9-7-15-10(8-14-9)12(17)16-6-4-2-3-5-11(16)13(18)19/h7-8,11H,2-6H2,1H3,(H,18,19)
InChIKeyMYKFNSJEICMVHM-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.25
Rot. Bonds2

About 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid

1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid (PubChem CID 64561466) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid
PubChem CID64561466
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid
SMILESCc1cnc(C(=O)N2CCCCCC2C(=O)O)cn1
InChIInChI=1S/C13H17N3O3/c1-9-7-15-10(8-14-9)12(17)16-6-4-2-3-5-11(16)13(18)19/h7-8,11H,2-6H2,1H3,(H,18,19)
InChIKeyMYKFNSJEICMVHM-UHFFFAOYSA-N
XLogP1.25
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005584
1-(5-methylpyrazine-2-carbonyl)piperidine-2-carbonitrile
CID 114031881
tert-butyl (2S)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999348
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 79552839
(2R)-1-(5,6-diphenylpyrazine-2-carbonyl)piperidine-2-carboxylic acid
CID 170715996
(3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 30082310
(2S)-1-(1-methylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116969
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
1-(5-carbamoylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 119137717
methyl 2-[1-(5-methylpyrazine-2-carbonyl)piperidin-2-yl]acetate
CID 61009273
cyclopentyl-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 38390846
1-(3-methylpyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64560694

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid (CID 64561466) is 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid is Cc1cnc(C(=O)N2CCCCCC2C(=O)O)cn1.
What is the InChIKey of 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid?
The InChIKey is MYKFNSJEICMVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-7-15-10(8-14-9)12(17)16-6-4-2-3-5-11(16)13(18)19/h7-8,11H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid?
1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64561466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).