methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate

C21H21NO2 — CID 132849269

IUPACmethyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(C(C)(C)C)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)19-16-13-9-8-12-15(16)17(14-10-6-5-7-11-14)18(22-19)20(23)24-4/h5-13H,1-4H3
InChIKeyMSFDDXLKANCZKM-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.99
Rot. Bonds2

About methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate

methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate (PubChem CID 132849269) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate
PubChem CID132849269
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(C(C)(C)C)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)19-16-13-9-8-12-15(16)17(14-10-6-5-7-11-14)18(22-19)20(23)24-4/h5-13H,1-4H3
InChIKeyMSFDDXLKANCZKM-UHFFFAOYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate (CID 132849269) is methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate is COC(=O)c1nc(C(C)(C)C)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate?
The InChIKey is MSFDDXLKANCZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-21(2,3)19-16-13-9-8-12-15(16)17(14-10-6-5-7-11-14)18(22-19)20(23)24-4/h5-13H,1-4H3.
What are the key properties of methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate?
methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 132849269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).