2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone

C25H30N2O2 — CID 98773772

IUPAC2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1[C@H](C)CCC[C@@H]1c1ccccc1
InChIInChI=1S/C25H30N2O2/c1-18-9-8-14-23(21-11-4-3-5-12-21)27(18)25(29)17-24-22-13-7-6-10-20(22)15-16-26(24)19(2)28/h3-7,10-13,18,23-24H,8-9,14-17H2,1-2H3/t18-,23-,24+/m1/s1
InChIKeyKDIWGMNOUXGBKU-QFWMQHCXSA-N
MW390.53 g/mol
LogP4.66
Rot. Bonds3

About 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone

2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone (PubChem CID 98773772) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone
PubChem CID98773772
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1[C@H](C)CCC[C@@H]1c1ccccc1
InChIInChI=1S/C25H30N2O2/c1-18-9-8-14-23(21-11-4-3-5-12-21)27(18)25(29)17-24-22-13-7-6-10-20(22)15-16-26(24)19(2)28/h3-7,10-13,18,23-24H,8-9,14-17H2,1-2H3/t18-,23-,24+/m1/s1
InChIKeyKDIWGMNOUXGBKU-QFWMQHCXSA-N
XLogP4.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone 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)-1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120745365
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681473
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-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide
CID 75386848
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetic acid
CID 164752640
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724646

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone (CID 98773772) is 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone is CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1[C@H](C)CCC[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone?
The InChIKey is KDIWGMNOUXGBKU-QFWMQHCXSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18-9-8-14-23(21-11-4-3-5-12-21)27(18)25(29)17-24-22-13-7-6-10-20(22)15-16-26(24)19(2)28/h3-7,10-13,18,23-24H,8-9,14-17H2,1-2H3/t18-,23-,24+/m1/s1.
What are the key properties of 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone?
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone has a molecular weight of 390.53 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 98773772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).