6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid

C22H19Cl2N3O4 — CID 178029102

IUPAC6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C22H19Cl2N3O4/c1-11-20-12(6-13(23)7-18(20)24)4-5-27(11)19(28)10-25-14-2-3-15-16(8-14)17(22(30)31)9-26-21(15)29/h2-3,6-9,11,25H,4-5,10H2,1H3,(H,26,29)(H,30,31)
InChIKeyUYLXEHKLKCMDOV-UHFFFAOYSA-N
MW460.32 g/mol
LogP4.09
Rot. Bonds4

About 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid (PubChem CID 178029102) has the molecular formula C22H19Cl2N3O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid
PubChem CID178029102
Molecular FormulaC22H19Cl2N3O4
Molecular Weight460.32 g/mol
Exact Mass459.08
IUPAC Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C22H19Cl2N3O4/c1-11-20-12(6-13(23)7-18(20)24)4-5-27(11)19(28)10-25-14-2-3-15-16(8-14)17(22(30)31)9-26-21(15)29/h2-3,6-9,11,25H,4-5,10H2,1H3,(H,26,29)(H,30,31)
InChIKeyUYLXEHKLKCMDOV-UHFFFAOYSA-N
XLogP4.09
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid (CID 178029102) is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(C(=O)O)c2c1.
What is the InChIKey of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid?
The InChIKey is UYLXEHKLKCMDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4/c1-11-20-12(6-13(23)7-18(20)24)4-5-27(11)19(28)10-25-14-2-3-15-16(8-14)17(22(30)31)9-26-21(15)29/h2-3,6-9,11,25H,4-5,10H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid?
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid has a molecular weight of 460.32 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 178029102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).