3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid

C17H22N2O3 — CID 167806415

IUPAC3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N2CCN3CCCCC3C2)c1
InChIInChI=1S/C17H22N2O3/c20-16(11-13-4-3-5-14(10-13)17(21)22)19-9-8-18-7-2-1-6-15(18)12-19/h3-5,10,15H,1-2,6-9,11-12H2,(H,21,22)
InChIKeyRKFNQNBHOFXXDV-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.62
Rot. Bonds3

About 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid

3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid (PubChem CID 167806415) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid
PubChem CID167806415
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N2CCN3CCCCC3C2)c1
InChIInChI=1S/C17H22N2O3/c20-16(11-13-4-3-5-14(10-13)17(21)22)19-9-8-18-7-2-1-6-15(18)12-19/h3-5,10,15H,1-2,6-9,11-12H2,(H,21,22)
InChIKeyRKFNQNBHOFXXDV-UHFFFAOYSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 12805065
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone
CID 95333960
1-(4-cyclopentylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 18456279
2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63591390
[3-(aminomethyl)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168351
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
2-[[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]phenyl]methoxy]benzamide
CID 167933828
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
CID 66904456
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone
CID 79925171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid (CID 167806415) is 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid is O=C(O)c1cccc(CC(=O)N2CCN3CCCCC3C2)c1.
What is the InChIKey of 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid?
The InChIKey is RKFNQNBHOFXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(11-13-4-3-5-14(10-13)17(21)22)19-9-8-18-7-2-1-6-15(18)12-19/h3-5,10,15H,1-2,6-9,11-12H2,(H,21,22).
What are the key properties of 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid?
3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 167806415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).