(3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate

C21H21NO3 — CID 53034864

IUPAC(3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
SMILESCc1cccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H21NO3/c1-14(2)12-22-13-19(17-9-4-5-10-18(17)20(22)23)21(24)25-16-8-6-7-15(3)11-16/h4-11,13-14H,12H2,1-3H3
InChIKeyNIFJHILRBZCASZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.19
Rot. Bonds4

About (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate

(3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 53034864) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID53034864
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
SMILESCc1cccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H21NO3/c1-14(2)12-22-13-19(17-9-4-5-10-18(17)20(22)23)21(24)25-16-8-6-7-15(3)11-16/h4-11,13-14H,12H2,1-3H3
InChIKeyNIFJHILRBZCASZ-UHFFFAOYSA-N
XLogP4.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate (CID 53034864) is (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate is Cc1cccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)c1.
What is the InChIKey of (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is NIFJHILRBZCASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(2)12-22-13-19(17-9-4-5-10-18(17)20(22)23)21(24)25-16-8-6-7-15(3)11-16/h4-11,13-14H,12H2,1-3H3.
What are the key properties of (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
(3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53034864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).