2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone

C19H24N2O2 — CID 51868685

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C19H24N2O2/c1-14-6-5-10-20(13-14)19(23)12-18-17-8-4-3-7-16(17)9-11-21(18)15(2)22/h3-4,7-9,11,14,18H,5-6,10,12-13H2,1-2H3/t14-,18-/m1/s1
InChIKeyMRJBVEBWQGLNNP-RDTXWAMCSA-N
MW312.41 g/mol
LogP3.21
Rot. Bonds2

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 51868685) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
PubChem CID51868685
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C19H24N2O2/c1-14-6-5-10-20(13-14)19(23)12-18-17-8-4-3-7-16(17)9-11-21(18)15(2)22/h3-4,7-9,11,14,18H,5-6,10,12-13H2,1-2H3/t14-,18-/m1/s1
InChIKeyMRJBVEBWQGLNNP-RDTXWAMCSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
CID 94441031
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578
(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid
CID 125150012
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119261136
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)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9092893
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212642
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone
CID 26705665
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94480388
N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride
CID 120578610

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 51868685) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is MRJBVEBWQGLNNP-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14-6-5-10-20(13-14)19(23)12-18-17-8-4-3-7-16(17)9-11-21(18)15(2)22/h3-4,7-9,11,14,18H,5-6,10,12-13H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 312.41 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 51868685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).