[(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

C19H23NO4 — CID 99846179

IUPAC[(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCO[C@@H]1CCC[C@@H]1OC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C19H23NO4/c1-13(21)20-11-10-14-6-3-4-7-15(14)16(20)12-19(22)24-18-9-5-8-17(18)23-2/h3-4,6-7,10-11,16-18H,5,8-9,12H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyCVFBNSAKAWENNR-KURKYZTESA-N
MW329.40 g/mol
LogP3.06
Rot. Bonds4

About [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

[(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate (PubChem CID 99846179) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
PubChem CID99846179
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCO[C@@H]1CCC[C@@H]1OC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C19H23NO4/c1-13(21)20-11-10-14-6-3-4-7-15(14)16(20)12-19(22)24-18-9-5-8-17(18)23-2/h3-4,6-7,10-11,16-18H,5,8-9,12H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyCVFBNSAKAWENNR-KURKYZTESA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclohexyl-N-methylacetamide
CID 51229164
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51868685
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 51238522
(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 134012444
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
CID 94486974
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 110886135
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide
CID 60615161
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
CID 94441031

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate (CID 99846179) is [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate is CO[C@@H]1CCC[C@@H]1OC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The InChIKey is CVFBNSAKAWENNR-KURKYZTESA-N. The full InChI is InChI=1S/C19H23NO4/c1-13(21)20-11-10-14-6-3-4-7-15(14)16(20)12-19(22)24-18-9-5-8-17(18)23-2/h3-4,6-7,10-11,16-18H,5,8-9,12H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
[(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate has a molecular weight of 329.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 99846179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).