[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

C23H29NO3 — CID 71885900

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H29NO3/c1-15(25)24-11-10-16-6-4-5-7-19(16)21(24)13-22(26)27-14-17-8-9-18-12-20(17)23(18,2)3/h4-8,18,20-21H,9-14H2,1-3H3/t18-,20-,21?/m0/s1
InChIKeyIZNWRQQWJMOICG-WZENJKSDSA-N
MW367.49 g/mol
LogP4.06
Rot. Bonds4

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 71885900) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
PubChem CID71885900
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H29NO3/c1-15(25)24-11-10-16-6-4-5-7-19(16)21(24)13-22(26)27-14-17-8-9-18-12-20(17)23(18,2)3/h4-8,18,20-21H,9-14H2,1-3H3/t18-,20-,21?/m0/s1
InChIKeyIZNWRQQWJMOICG-WZENJKSDSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate with MolForge

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681473
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 97313173
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone
CID 98773772
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120745365
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 71885900) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is CC(=O)N1CCc2ccccc2C1CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The InChIKey is IZNWRQQWJMOICG-WZENJKSDSA-N. The full InChI is InChI=1S/C23H29NO3/c1-15(25)24-11-10-16-6-4-5-7-19(16)21(24)13-22(26)27-14-17-8-9-18-12-20(17)23(18,2)3/h4-8,18,20-21H,9-14H2,1-3H3/t18-,20-,21?/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 367.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 71885900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).