2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H25BrN2O — CID 14726024

IUPAC2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C22H25BrN2O/c23-19-9-7-17(8-10-19)15-22(26)25-14-11-18-5-1-2-6-20(18)21(25)16-24-12-3-4-13-24/h1-2,5-10,21H,3-4,11-16H2
InChIKeyCKUAYOQADHCCJL-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.21
Rot. Bonds4

About 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 14726024) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID14726024
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C22H25BrN2O/c23-19-9-7-17(8-10-19)15-22(26)25-14-11-18-5-1-2-6-20(18)21(25)16-24-12-3-4-13-24/h1-2,5-10,21H,3-4,11-16H2
InChIKeyCKUAYOQADHCCJL-UHFFFAOYSA-N
XLogP4.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-(4-Bromo-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810967
1-[(1S)-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 10069687
ST043827
CID 670093
(S)-4-phenyl-1-(3-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-2(1H)-yl)butan-1-one
CID 44358443
(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565155
1-(4-bromophenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2818273
(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 73330413
2-(4-bromophenyl)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 4587627
N-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)acetamide
CID 9208936
(4-{4-[1-(4-Bromo-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-piperidin-1-yl)-(2,6-dimethyl-phenyl)-methanone
CID 9827221
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
5-Phenyl-1-[(S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pentan-1-one
CID 44358297

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 14726024) is 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CCc2ccccc2C1CN1CCCC1.
What is the InChIKey of 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is CKUAYOQADHCCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O/c23-19-9-7-17(8-10-19)15-22(26)25-14-11-18-5-1-2-6-20(18)21(25)16-24-12-3-4-13-24/h1-2,5-10,21H,3-4,11-16H2.
What are the key properties of 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 413.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 14726024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).