2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide

C20H27N3O2 — CID 94480388

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
SMILESCCN1CCC[C@H]1CNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C20H27N3O2/c1-3-22-11-6-8-17(22)14-21-20(25)13-19-18-9-5-4-7-16(18)10-12-23(19)15(2)24/h4-5,7,9-10,12,17,19H,3,6,8,11,13-14H2,1-2H3,(H,21,25)/t17-,19+/m0/s1
InChIKeyRNBOZWBIMRZBPC-PKOBYXMFSA-N
MW341.45 g/mol
LogP2.55
Rot. Bonds5

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide (PubChem CID 94480388) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
PubChem CID94480388
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
SMILESCCN1CCC[C@H]1CNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C20H27N3O2/c1-3-22-11-6-8-17(22)14-21-20(25)13-19-18-9-5-4-7-16(18)10-12-23(19)15(2)24/h4-5,7,9-10,12,17,19H,3,6,8,11,13-14H2,1-2H3,(H,21,25)/t17-,19+/m0/s1
InChIKeyRNBOZWBIMRZBPC-PKOBYXMFSA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
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2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
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2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1-adamantyl)acetamide
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2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9081455
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 94822682
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylpropanamide
CID 51073042
2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125150637
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylpropanamide
CID 24706556
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119952665
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide (CID 94480388) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide is CCN1CCC[C@H]1CNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide?
The InChIKey is RNBOZWBIMRZBPC-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-22-11-6-8-17(22)14-21-20(25)13-19-18-9-5-4-7-16(18)10-12-23(19)15(2)24/h4-5,7,9-10,12,17,19H,3,6,8,11,13-14H2,1-2H3,(H,21,25)/t17-,19+/m0/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide has a molecular weight of 341.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 94480388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).