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

C20H20Cl2N2O4 — CID 59682866

IUPAC2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)O)C1
InChIInChI=1S/C20H20Cl2N2O4/c1-24-8-15(14-6-12(21)7-17(22)16(14)9-24)13-4-2-3-5-18(13)23-19(25)10-28-11-20(26)27/h2-7,15H,8-11H2,1H3,(H,23,25)(H,26,27)/t15-/m0/s1
InChIKeyVXSGNKOSOBDNBL-HNNXBMFYSA-N
MW423.30 g/mol
LogP3.61
Rot. Bonds6

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

2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid (PubChem CID 59682866) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid
PubChem CID59682866
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)O)C1
InChIInChI=1S/C20H20Cl2N2O4/c1-24-8-15(14-6-12(21)7-17(22)16(14)9-24)13-4-2-3-5-18(13)23-19(25)10-28-11-20(26)27/h2-7,15H,8-11H2,1H3,(H,23,25)(H,26,27)/t15-/m0/s1
InChIKeyVXSGNKOSOBDNBL-HNNXBMFYSA-N
XLogP3.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide
CID 10110109
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pentanamide
CID 10111009
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10157250
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide
CID 10177592
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]propanamide
CID 10270053
4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione
CID 11531543

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid (CID 59682866) is 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)O)C1.
What is the InChIKey of 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid?
The InChIKey is VXSGNKOSOBDNBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-24-8-15(14-6-12(21)7-17(22)16(14)9-24)13-4-2-3-5-18(13)23-19(25)10-28-11-20(26)27/h2-7,15H,8-11H2,1H3,(H,23,25)(H,26,27)/t15-/m0/s1.
What are the key properties of 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid?
2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid has a molecular weight of 423.30 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 59682866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).