5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C13H16ClNO4 — CID 66008462

IUPAC5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCOc1cc2c(c(Cl)c1OC)CC(C)NC2C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-6-4-7-8(11(15-6)13(16)17)5-9(18-2)12(19-3)10(7)14/h5-6,11,15H,4H2,1-3H3,(H,16,17)
InChIKeyYPJQJTGJPKGEKE-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.02
Rot. Bonds3

About 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 66008462) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID66008462
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCOc1cc2c(c(Cl)c1OC)CC(C)NC2C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-6-4-7-8(11(15-6)13(16)17)5-9(18-2)12(19-3)10(7)14/h5-6,11,15H,4H2,1-3H3,(H,16,17)
InChIKeyYPJQJTGJPKGEKE-UHFFFAOYSA-N
XLogP2.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 66008462) is 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is COc1cc2c(c(Cl)c1OC)CC(C)NC2C(=O)O.
What is the InChIKey of 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is YPJQJTGJPKGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-6-4-7-8(11(15-6)13(16)17)5-9(18-2)12(19-3)10(7)14/h5-6,11,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 66008462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).