1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

C21H26N2OS — CID 29154396

IUPAC1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@@H](N3CCc4ccccc4C3)C2)cs1
InChIInChI=1S/C21H26N2OS/c1-16(24)21-11-17(15-25-21)12-22-9-4-7-20(14-22)23-10-8-18-5-2-3-6-19(18)13-23/h2-3,5-6,11,15,20H,4,7-10,12-14H2,1H3/t20-/m1/s1
InChIKeyZYKXNPIOFSQGGD-HXUWFJFHSA-N
MW354.52 g/mol
LogP3.97
Rot. Bonds4

About 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 29154396) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID29154396
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@@H](N3CCc4ccccc4C3)C2)cs1
InChIInChI=1S/C21H26N2OS/c1-16(24)21-11-17(15-25-21)12-22-9-4-7-20(14-22)23-10-8-18-5-2-3-6-19(18)13-23/h2-3,5-6,11,15,20H,4,7-10,12-14H2,1H3/t20-/m1/s1
InChIKeyZYKXNPIOFSQGGD-HXUWFJFHSA-N
XLogP3.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
CID 45227471
1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92659526
1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92770234
1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
CID 96580216
2-[1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 45233862
3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 45233883
6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641
3-[1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl]-N-cyclopropylpropanamide
CID 45238209
1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42564503
2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 45210797
2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 56716738
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 29154396) is 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCC[C@@H](N3CCc4ccccc4C3)C2)cs1.
What is the InChIKey of 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is ZYKXNPIOFSQGGD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16(24)21-11-17(15-25-21)12-22-9-4-7-20(14-22)23-10-8-18-5-2-3-6-19(18)13-23/h2-3,5-6,11,15,20H,4,7-10,12-14H2,1H3/t20-/m1/s1.
What are the key properties of 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 354.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 29154396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).