2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide

C17H32N2O2 — CID 81108187

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H32N2O2/c1-4-15(5-2)18-16(20)13(3)19-11-10-17(21)9-7-6-8-14(17)12-19/h13-15,21H,4-12H2,1-3H3,(H,18,20)
InChIKeyYJSUNXAIOJTCGV-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.31
Rot. Bonds5

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide (PubChem CID 81108187) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide
PubChem CID81108187
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H32N2O2/c1-4-15(5-2)18-16(20)13(3)19-11-10-17(21)9-7-6-8-14(17)12-19/h13-15,21H,4-12H2,1-3H3,(H,18,20)
InChIKeyYJSUNXAIOJTCGV-UHFFFAOYSA-N
XLogP2.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide with MolForge

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Related Compounds

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid
CID 83049899
2-pentan-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 105400806
2-(4-hydroxypiperidin-1-yl)-N-pentan-3-ylpropanamide
CID 60719341
1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 63032568
1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904594
2-(3-hydroxy-3-methylpiperidin-1-yl)-N-pentan-3-ylpropanamide
CID 115874021
2-(4-aminobutan-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098279
2-[2-(ethylaminomethyl)piperidin-1-yl]-N-pentan-3-ylpropanamide
CID 63847464
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid
CID 81116269
2-[3-(2-aminoethyl)piperidin-1-yl]-N-pentan-3-ylpropanamide
CID 63763368
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylpropanehydrazide
CID 81115710
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pentan-3-ylpropanamide
CID 66260630

Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide (CID 81108187) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide?
The InChIKey is YJSUNXAIOJTCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-4-15(5-2)18-16(20)13(3)19-11-10-17(21)9-7-6-8-14(17)12-19/h13-15,21H,4-12H2,1-3H3,(H,18,20).
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide has a molecular weight of 296.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-pentan-3-ylpropanamide is sourced from PubChem (CID 81108187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).