methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate

C16H23N3O2 — CID 79915924

IUPACmethyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
SMILESCOC(=O)c1cc(N2CCN3CCCCC3C2)ccc1N
InChIInChI=1S/C16H23N3O2/c1-21-16(20)14-10-12(5-6-15(14)17)19-9-8-18-7-3-2-4-13(18)11-19/h5-6,10,13H,2-4,7-9,11,17H2,1H3
InChIKeyMSQDOLOHTGOERD-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.73
Rot. Bonds2

About methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate

methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate (PubChem CID 79915924) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
PubChem CID79915924
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
SMILESCOC(=O)c1cc(N2CCN3CCCCC3C2)ccc1N
InChIInChI=1S/C16H23N3O2/c1-21-16(20)14-10-12(5-6-15(14)17)19-9-8-18-7-3-2-4-13(18)11-19/h5-6,10,13H,2-4,7-9,11,17H2,1H3
InChIKeyMSQDOLOHTGOERD-UHFFFAOYSA-N
XLogP1.73
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 104529017
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethoxyaniline
CID 79932420
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
CID 175538610
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline
CID 124709079
2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 63174659

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate?
The IUPAC name of methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate (CID 79915924) is methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate?
The canonical SMILES for methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate is COC(=O)c1cc(N2CCN3CCCCC3C2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate?
The InChIKey is MSQDOLOHTGOERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-16(20)14-10-12(5-6-15(14)17)19-9-8-18-7-3-2-4-13(18)11-19/h5-6,10,13H,2-4,7-9,11,17H2,1H3.
What are the key properties of methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate?
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate has a molecular weight of 289.38 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate is sourced from PubChem (CID 79915924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).