(3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H17Cl2NO3 — CID 44587338

IUPAC(3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO3/c24-16-9-5-14(6-10-16)13-26-21(15-7-11-17(25)12-8-15)20(23(28)29)18-3-1-2-4-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29)/t20-,21+/m1/s1
InChIKeyXIYILCWDRBCFJW-RTWAWAEBSA-N
MW426.30 g/mol
LogP5.56
Rot. Bonds4

About (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44587338) has the molecular formula C23H17Cl2NO3 and a molecular weight of 426.30 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44587338
Molecular FormulaC23H17Cl2NO3
Molecular Weight426.30 g/mol
Exact Mass425.06
IUPAC Name(3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO3/c24-16-9-5-14(6-10-16)13-26-21(15-7-11-17(25)12-8-15)20(23(28)29)18-3-1-2-4-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29)/t20-,21+/m1/s1
InChIKeyXIYILCWDRBCFJW-RTWAWAEBSA-N
XLogP5.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44587338) is (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is XIYILCWDRBCFJW-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H17Cl2NO3/c24-16-9-5-14(6-10-16)13-26-21(15-7-11-17(25)12-8-15)20(23(28)29)18-3-1-2-4-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 426.30 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44587338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).