1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone

C20H22Cl2N2O — CID 121273096

IUPAC1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESC[C@H]1c2cccc(CCN)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N2O/c1-13-15-5-2-4-14(8-10-23)16(15)9-11-24(13)20(25)12-17-18(21)6-3-7-19(17)22/h2-7,13H,8-12,23H2,1H3/t13-/m0/s1
InChIKeyWQIVMFVWMSQAGS-ZDUSSCGKSA-N
MW377.32 g/mol
LogP4.18
Rot. Bonds4

About 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone

1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone (PubChem CID 121273096) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
PubChem CID121273096
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC Name1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESC[C@H]1c2cccc(CCN)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N2O/c1-13-15-5-2-4-14(8-10-23)16(15)9-11-24(13)20(25)12-17-18(21)6-3-7-19(17)22/h2-7,13H,8-12,23H2,1H3/t13-/m0/s1
InChIKeyWQIVMFVWMSQAGS-ZDUSSCGKSA-N
XLogP4.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 145058634
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
CID 121272956
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272914
2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121279040
1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
CID 121279466
[[2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 154971867
[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 121273038
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121273074
2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121278960
2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 163283036

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone (CID 121273096) is 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone is C[C@H]1c2cccc(CCN)c2CCN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The InChIKey is WQIVMFVWMSQAGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c1-13-15-5-2-4-14(8-10-23)16(15)9-11-24(13)20(25)12-17-18(21)6-3-7-19(17)22/h2-7,13H,8-12,23H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?
1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 377.32 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 121273096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).