(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C26H26N2O3 — CID 134913465

IUPAC(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN(C)c1ccc([C@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C26H26N2O3/c1-27(2)20-14-12-19(13-15-20)24-23(26(30)31)21-10-6-7-11-22(21)25(29)28(24)17-16-18-8-4-3-5-9-18/h3-15,23-24H,16-17H2,1-2H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyVIBOCPSSTNMWBD-ZEQRLZLVSA-N
MW414.51 g/mol
LogP4.36
Rot. Bonds6

About (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 134913465) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID134913465
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN(C)c1ccc([C@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C26H26N2O3/c1-27(2)20-14-12-19(13-15-20)24-23(26(30)31)21-10-6-7-11-22(21)25(29)28(24)17-16-18-8-4-3-5-9-18/h3-15,23-24H,16-17H2,1-2H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyVIBOCPSSTNMWBD-ZEQRLZLVSA-N
XLogP4.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 134913465) is (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is CN(C)c1ccc([C@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is VIBOCPSSTNMWBD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-27(2)20-14-12-19(13-15-20)24-23(26(30)31)21-10-6-7-11-22(21)25(29)28(24)17-16-18-8-4-3-5-9-18/h3-15,23-24H,16-17H2,1-2H3,(H,30,31)/t23-,24-/m0/s1.
What are the key properties of (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 134913465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).