2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid

C14H19N3O3 — CID 129489418

IUPAC2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
SMILESCc1cnc(C(=O)N2CCC[C@H](CC(=O)O)CC2)cn1
InChIInChI=1S/C14H19N3O3/c1-10-8-16-12(9-15-10)14(20)17-5-2-3-11(4-6-17)7-13(18)19/h8-9,11H,2-7H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyNZYLGTWQFRLHMR-NSHDSACASA-N
MW277.32 g/mol
LogP1.50
Rot. Bonds3

About 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid

2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid (PubChem CID 129489418) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
PubChem CID129489418
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
SMILESCc1cnc(C(=O)N2CCC[C@H](CC(=O)O)CC2)cn1
InChIInChI=1S/C14H19N3O3/c1-10-8-16-12(9-15-10)14(20)17-5-2-3-11(4-6-17)7-13(18)19/h8-9,11H,2-7H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyNZYLGTWQFRLHMR-NSHDSACASA-N
XLogP1.50
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 120950013
2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid
CID 129488825
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615240
(3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 30082310
2-[1-(6-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615807
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 113268934
[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124988569
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 63264092
cyclopentyl-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 38390846
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125003659
5-methyl-3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940641
(5-methylpyrazin-2-yl)-[(3S)-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]methanone
CID 95845298

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid (CID 129489418) is 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid is Cc1cnc(C(=O)N2CCC[C@H](CC(=O)O)CC2)cn1.
What is the InChIKey of 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid?
The InChIKey is NZYLGTWQFRLHMR-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-8-16-12(9-15-10)14(20)17-5-2-3-11(4-6-17)7-13(18)19/h8-9,11H,2-7H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid?
2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid is sourced from PubChem (CID 129489418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).