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

C16H31N3O2 — CID 79916085

IUPAC4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)N1CCN2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H31N3O2/c1-4-17-16(3,15(20)21)11-13(2)19-10-9-18-8-6-5-7-14(18)12-19/h13-14,17H,4-12H2,1-3H3,(H,20,21)
InChIKeyFHKOPTOGXCPUBK-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.39
Rot. Bonds6

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

4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 79916085) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid
PubChem CID79916085
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)N1CCN2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H31N3O2/c1-4-17-16(3,15(20)21)11-13(2)19-10-9-18-8-6-5-7-14(18)12-19/h13-14,17H,4-12H2,1-3H3,(H,20,21)
InChIKeyFHKOPTOGXCPUBK-UHFFFAOYSA-N
XLogP1.39
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid with MolForge

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Related Compounds

4-(4-cyclopropylpiperazin-1-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711857
2-methyl-2-(methylamino)-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentanoic acid
CID 64705569
ethyl 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanoate
CID 79935337
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 64712033
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 79945721
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide
CID 64705367
2-methyl-2-(methylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoic acid
CID 79174927
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylbutanamide
CID 79935074
2-(3,3-dimethylbutan-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 104830147
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-propylpentan-2-amine
CID 79932028
3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170702
4-[cyclopentyl(methyl)amino]-2-(ethylamino)-2-methylpentanoic acid
CID 64728207

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid (CID 79916085) is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid is CCNC(C)(CC(C)N1CCN2CCCCC2C1)C(=O)O.
What is the InChIKey of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is FHKOPTOGXCPUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-17-16(3,15(20)21)11-13(2)19-10-9-18-8-6-5-7-14(18)12-19/h13-14,17H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid?
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 297.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 79916085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).