1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid

C23H23NO4 — CID 89499428

IUPAC1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid
SMILESCc1cc(Cc2ncc(C(=O)O)c3ccccc23)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H23NO4/c1-14-11-15(9-10-16(14)22(27)28-23(2,3)4)12-20-18-8-6-5-7-17(18)19(13-24-20)21(25)26/h5-11,13H,12H2,1-4H3,(H,25,26)
InChIKeyLFQGMWRRLITLGN-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.79
Rot. Bonds4

About 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid

1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid (PubChem CID 89499428) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid
PubChem CID89499428
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid
SMILESCc1cc(Cc2ncc(C(=O)O)c3ccccc23)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H23NO4/c1-14-11-15(9-10-16(14)22(27)28-23(2,3)4)12-20-18-8-6-5-7-17(18)19(13-24-20)21(25)26/h5-11,13H,12H2,1-4H3,(H,25,26)
InChIKeyLFQGMWRRLITLGN-UHFFFAOYSA-N
XLogP4.79
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid (CID 89499428) is 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid is Cc1cc(Cc2ncc(C(=O)O)c3ccccc23)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid?
The InChIKey is LFQGMWRRLITLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-14-11-15(9-10-16(14)22(27)28-23(2,3)4)12-20-18-8-6-5-7-17(18)19(13-24-20)21(25)26/h5-11,13H,12H2,1-4H3,(H,25,26).
What are the key properties of 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid?
1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 89499428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).