(2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate

C19H19NO2 — CID 66654824

IUPAC(2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1ccc(COC(=O)N2C=Cc3ccccc3C2)c(C)c1
InChIInChI=1S/C19H19NO2/c1-14-7-8-18(15(2)11-14)13-22-19(21)20-10-9-16-5-3-4-6-17(16)12-20/h3-11H,12-13H2,1-2H3
InChIKeyUNVAHKOPWAEPKS-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.43
Rot. Bonds2

About (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate

(2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate (PubChem CID 66654824) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate
PubChem CID66654824
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1ccc(COC(=O)N2C=Cc3ccccc3C2)c(C)c1
InChIInChI=1S/C19H19NO2/c1-14-7-8-18(15(2)11-14)13-22-19(21)20-10-9-16-5-3-4-6-17(16)12-20/h3-11H,12-13H2,1-2H3
InChIKeyUNVAHKOPWAEPKS-UHFFFAOYSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate?
The IUPAC name of (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate (CID 66654824) is (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate is Cc1ccc(COC(=O)N2C=Cc3ccccc3C2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate?
The InChIKey is UNVAHKOPWAEPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-14-7-8-18(15(2)11-14)13-22-19(21)20-10-9-16-5-3-4-6-17(16)12-20/h3-11H,12-13H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate?
(2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl 1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66654824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).