5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid

C17H32N2O2 — CID 106805876

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid
SMILESCCC(CCCN1CCCC2CCCCC21)(NC)C(=O)O
InChIInChI=1S/C17H32N2O2/c1-3-17(18-2,16(20)21)11-7-13-19-12-6-9-14-8-4-5-10-15(14)19/h14-15,18H,3-13H2,1-2H3,(H,20,21)
InChIKeyJHXREXDAHMDEJS-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.87
Rot. Bonds7

About 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid (PubChem CID 106805876) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid
PubChem CID106805876
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid
SMILESCCC(CCCN1CCCC2CCCCC21)(NC)C(=O)O
InChIInChI=1S/C17H32N2O2/c1-3-17(18-2,16(20)21)11-7-13-19-12-6-9-14-8-4-5-10-15(14)19/h14-15,18H,3-13H2,1-2H3,(H,20,21)
InChIKeyJHXREXDAHMDEJS-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid with MolForge

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Related Compounds

2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]amino]pentanoic acid
CID 43631858
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-methylpentanoic acid
CID 61204289
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
CID 61204481
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-2-methylpentanoic acid
CID 61205224
(2S,3S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
CID 61205961
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-methylpentanoic acid
CID 61206147
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
CID 61206521
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-2-(propylamino)butanoic acid
CID 61911187
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 61911188
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-2-(propylamino)propanoic acid
CID 61911196
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 61911197
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 61911396

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid (CID 106805876) is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid is CCC(CCCN1CCCC2CCCCC21)(NC)C(=O)O.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid?
The InChIKey is JHXREXDAHMDEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-3-17(18-2,16(20)21)11-7-13-19-12-6-9-14-8-4-5-10-15(14)19/h14-15,18H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid?
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid has a molecular weight of 296.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 106805876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).