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

C17H24N2O2 — CID 79920463

IUPAC3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
SMILESCC1CN2CCCCC2CN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H24N2O2/c1-13-10-18-8-3-2-7-16(18)12-19(13)11-14-5-4-6-15(9-14)17(20)21/h4-6,9,13,16H,2-3,7-8,10-12H2,1H3,(H,20,21)
InChIKeyREXRICAEZFLMSE-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.44
Rot. Bonds3

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

3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid (PubChem CID 79920463) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
PubChem CID79920463
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
SMILESCC1CN2CCCCC2CN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H24N2O2/c1-13-10-18-8-3-2-7-16(18)12-19(13)11-14-5-4-6-15(9-14)17(20)21/h4-6,9,13,16H,2-3,7-8,10-12H2,1H3,(H,20,21)
InChIKeyREXRICAEZFLMSE-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenyl]methanamine
CID 79924895
2-fluoro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 106699359
(3S,8aS)-2-[(3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604019
6-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]pyridine-2-carboxylic acid
CID 106904232
2-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]acetic acid
CID 105346114
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721
2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol
CID 107740382
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575
[4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]-2-pyridinyl]methanamine
CID 79930626
2-[2-(3-fluorophenyl)ethyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925729
3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid
CID 167806415

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid (CID 79920463) is 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid is CC1CN2CCCCC2CN1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid?
The InChIKey is REXRICAEZFLMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13-10-18-8-3-2-7-16(18)12-19(13)11-14-5-4-6-15(9-14)17(20)21/h4-6,9,13,16H,2-3,7-8,10-12H2,1H3,(H,20,21).
What are the key properties of 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid?
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 79920463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).