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

C16H28N2O2 — CID 81115110

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide
SMILESCCN(C(=O)CN1CCC2(O)CCCCC2C1)C1CC1
InChIInChI=1S/C16H28N2O2/c1-2-18(14-6-7-14)15(19)12-17-10-9-16(20)8-4-3-5-13(16)11-17/h13-14,20H,2-12H2,1H3
InChIKeyQSNQCEZMPNGMTR-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.62
Rot. Bonds4

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

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide (PubChem CID 81115110) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide
PubChem CID81115110
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide
SMILESCCN(C(=O)CN1CCC2(O)CCCCC2C1)C1CC1
InChIInChI=1S/C16H28N2O2/c1-2-18(14-6-7-14)15(19)12-17-10-9-16(20)8-4-3-5-13(16)11-17/h13-14,20H,2-12H2,1H3
InChIKeyQSNQCEZMPNGMTR-UHFFFAOYSA-N
XLogP1.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N,N-bis(prop-2-enyl)acetamide
CID 81108069
N-cyclopropyl-N-ethyl-2-(3-hydroxy-3-methylpyrrolidin-1-yl)acetamide
CID 103728655
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 81107738
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone
CID 81096757
2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103071078
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)ethyl]acetamide
CID 81115640
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 81096702
2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103665
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)hexanoic acid
CID 81098229
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-methylpiperidine-2-carboxylic acid
CID 104598906

Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide (CID 81115110) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide is CCN(C(=O)CN1CCC2(O)CCCCC2C1)C1CC1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide?
The InChIKey is QSNQCEZMPNGMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-2-18(14-6-7-14)15(19)12-17-10-9-16(20)8-4-3-5-13(16)11-17/h13-14,20H,2-12H2,1H3.
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide has a molecular weight of 280.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 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-cyclopropyl-N-ethylacetamide is sourced from PubChem (CID 81115110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).