(3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C23H19NO4 — CID 44591651

IUPAC(3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO4/c1-24-21(20(23(26)27)18-9-5-6-10-19(18)22(24)25)15-11-13-17(14-12-15)28-16-7-3-2-4-8-16/h2-14,20-21H,1H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyJDYIMYZYEPQLHV-RTWAWAEBSA-N
MW373.41 g/mol
LogP4.47
Rot. Bonds4

About (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591651) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591651
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO4/c1-24-21(20(23(26)27)18-9-5-6-10-19(18)22(24)25)15-11-13-17(14-12-15)28-16-7-3-2-4-8-16/h2-14,20-21H,1H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyJDYIMYZYEPQLHV-RTWAWAEBSA-N
XLogP4.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591651) is (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JDYIMYZYEPQLHV-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H19NO4/c1-24-21(20(23(26)27)18-9-5-6-10-19(18)22(24)25)15-11-13-17(14-12-15)28-16-7-3-2-4-8-16/h2-14,20-21H,1H3,(H,26,27)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).