[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate

C20H20Cl2N2O3 — CID 59682852

IUPAC[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1ccccc1[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C20H20Cl2N2O3/c1-12(25)27-11-20(26)23-19-6-4-3-5-14(19)16-9-24(2)10-17-15(16)7-13(21)8-18(17)22/h3-8,16H,9-11H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyCYTRBFVPGSPSTL-INIZCTEOSA-N
MW407.30 g/mol
LogP4.07
Rot. Bonds4

About [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate

[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate (PubChem CID 59682852) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate
PubChem CID59682852
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1ccccc1[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C20H20Cl2N2O3/c1-12(25)27-11-20(26)23-19-6-4-3-5-14(19)16-9-24(2)10-17-15(16)7-13(21)8-18(17)22/h3-8,16H,9-11H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyCYTRBFVPGSPSTL-INIZCTEOSA-N
XLogP4.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate with MolForge

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Related Compounds

Gastrofenzin
CID 146094
Ethyl N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate
CID 146095
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10135771
4-[2-((r)-6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl]-morpholine-3,5-dione trifluoroacetic acid salt
CID 66865001
{[2-((r)-6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylcarbamoyl]-methoxy}acetic acid trifluoroacetic acid salt
CID 66865118
[2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate
CID 87183528
[4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3,5-dioxomorpholin-2-yl] 2,2,2-trifluoroacetate
CID 140114483
[1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]-2,5-dioxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 140114485
[1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 140524264
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
CID 142248505
ethyl N-[(4S)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate
CID 14493704
ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate
CID 14493706

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate (CID 59682852) is [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1ccccc1[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate?
The InChIKey is CYTRBFVPGSPSTL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-12(25)27-11-20(26)23-19-6-4-3-5-14(19)16-9-24(2)10-17-15(16)7-13(21)8-18(17)22/h3-8,16H,9-11H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate?
[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate has a molecular weight of 407.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethyl] acetate is sourced from PubChem (CID 59682852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).