2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone

C23H28N2O — CID 69094911

IUPAC2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cc1ccc2c(c1)CCN(Cc1ccccc1)C2)N1CCCCC1
InChIInChI=1S/C23H28N2O/c26-23(25-12-5-2-6-13-25)16-20-9-10-22-18-24(14-11-21(22)15-20)17-19-7-3-1-4-8-19/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2
InChIKeyXGJVGQFOAYBWCA-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.80
Rot. Bonds4

About 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone

2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone (PubChem CID 69094911) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone
PubChem CID69094911
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cc1ccc2c(c1)CCN(Cc1ccccc1)C2)N1CCCCC1
InChIInChI=1S/C23H28N2O/c26-23(25-12-5-2-6-13-25)16-20-9-10-22-18-24(14-11-21(22)15-20)17-19-7-3-1-4-8-19/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2
InChIKeyXGJVGQFOAYBWCA-UHFFFAOYSA-N
XLogP3.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline
CID 15519082
1-piperidin-1-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
CID 115104826
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline;ethane
CID 145118805
1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138530494
2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline
CID 15519083
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-piperazin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82132544
2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid
CID 84786847
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110806562
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 25060402
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone (CID 69094911) is 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone is O=C(Cc1ccc2c(c1)CCN(Cc1ccccc1)C2)N1CCCCC1.
What is the InChIKey of 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone?
The InChIKey is XGJVGQFOAYBWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23(25-12-5-2-6-13-25)16-20-9-10-22-18-24(14-11-21(22)15-20)17-19-7-3-1-4-8-19/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2.
What are the key properties of 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone?
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone has a molecular weight of 348.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 69094911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).