(2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate

C20H21NO2 — CID 66654028

IUPAC(2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1cc(C)c(COC(=O)N2C=Cc3ccccc3C2)c(C)c1
InChIInChI=1S/C20H21NO2/c1-14-10-15(2)19(16(3)11-14)13-23-20(22)21-9-8-17-6-4-5-7-18(17)12-21/h4-11H,12-13H2,1-3H3
InChIKeyVIWBHDCHKFBRDN-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.73
Rot. Bonds2

About (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate

(2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate (PubChem CID 66654028) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate
PubChem CID66654028
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1cc(C)c(COC(=O)N2C=Cc3ccccc3C2)c(C)c1
InChIInChI=1S/C20H21NO2/c1-14-10-15(2)19(16(3)11-14)13-23-20(22)21-9-8-17-6-4-5-7-18(17)12-21/h4-11H,12-13H2,1-3H3
InChIKeyVIWBHDCHKFBRDN-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate (CID 66654028) is (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate is Cc1cc(C)c(COC(=O)N2C=Cc3ccccc3C2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate?
The InChIKey is VIWBHDCHKFBRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-10-15(2)19(16(3)11-14)13-23-20(22)21-9-8-17-6-4-5-7-18(17)12-21/h4-11H,12-13H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate?
(2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl 1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66654028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).