2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide

C17H27N3O — CID 11923830

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
SMILESC[C@@](C#N)(NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1)C1CC1
InChIInChI=1S/C17H27N3O/c1-17(12-18,15-6-7-15)19-16(21)11-20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-11H2,1H3,(H,19,21)/t13-,14+,17-/m0/s1
InChIKeyISASJYBRELLJMN-VBQJREDUSA-N
MW289.42 g/mol
LogP2.31
Rot. Bonds4

About 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide (PubChem CID 11923830) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
PubChem CID11923830
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
SMILESC[C@@](C#N)(NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1)C1CC1
InChIInChI=1S/C17H27N3O/c1-17(12-18,15-6-7-15)19-16(21)11-20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-11H2,1H3,(H,19,21)/t13-,14+,17-/m0/s1
InChIKeyISASJYBRELLJMN-VBQJREDUSA-N
XLogP2.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide with MolForge

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Related Compounds

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[cyclohexylmethyl(methyl)amino]acetamide
CID 39998240
N-(1-cyano-1-cyclopropylethyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 47006735
N-(1-cyano-1,2-dimethylpropyl)-2-[(cyclohexylmethyl)(methyl)amino]acetamide
CID 42949488
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8160607
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8160610
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 11923823
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 11923824
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 11923825
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 11923826
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 11923827
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 11923828
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 11923829

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide (CID 11923830) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide is C[C@@](C#N)(NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1)C1CC1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide?
The InChIKey is ISASJYBRELLJMN-VBQJREDUSA-N. The full InChI is InChI=1S/C17H27N3O/c1-17(12-18,15-6-7-15)19-16(21)11-20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-11H2,1H3,(H,19,21)/t13-,14+,17-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide has a molecular weight of 289.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide is sourced from PubChem (CID 11923830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).