methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate

C21H21NO3 — CID 177224151

IUPACmethyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2C(C)(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H21NO3/c1-21(2,3)17-11-7-8-12-18(17)22-13-16(20(24)25-4)14-9-5-6-10-15(14)19(22)23/h5-13H,1-4H3
InChIKeyWICMMWSFYQCCIG-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.07
Rot. Bonds2

About methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate

methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 177224151) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID177224151
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2C(C)(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H21NO3/c1-21(2,3)17-11-7-8-12-18(17)22-13-16(20(24)25-4)14-9-5-6-10-15(14)19(22)23/h5-13H,1-4H3
InChIKeyWICMMWSFYQCCIG-UHFFFAOYSA-N
XLogP4.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate
CID 170903407
methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
CID 177224142
methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
CID 3427790
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
CID 175026663
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22333713
methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 86700721
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate (CID 177224151) is methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(-c2ccccc2C(C)(C)C)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is WICMMWSFYQCCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)17-11-7-8-12-18(17)22-13-16(20(24)25-4)14-9-5-6-10-15(14)19(22)23/h5-13H,1-4H3.
What are the key properties of methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate?
methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 177224151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).