(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C22H23Cl2NO3 — CID 44591693

IUPAC(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCC(CC)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2NO3/c1-3-13(4-2)12-25-20(14-9-10-17(23)18(24)11-14)19(22(27)28)15-7-5-6-8-16(15)21(25)26/h5-11,13,19-20H,3-4,12H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
InChIKeyPTAKLRIQLXIQFJ-UXHICEINSA-N
MW420.34 g/mol
LogP5.79
Rot. Bonds6

About (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591693) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591693
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCC(CC)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2NO3/c1-3-13(4-2)12-25-20(14-9-10-17(23)18(24)11-14)19(22(27)28)15-7-5-6-8-16(15)21(25)26/h5-11,13,19-20H,3-4,12H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
InChIKeyPTAKLRIQLXIQFJ-UXHICEINSA-N
XLogP5.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591693) is (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCC(CC)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is PTAKLRIQLXIQFJ-UXHICEINSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c1-3-13(4-2)12-25-20(14-9-10-17(23)18(24)11-14)19(22(27)28)15-7-5-6-8-16(15)21(25)26/h5-11,13,19-20H,3-4,12H2,1-2H3,(H,27,28)/t19-,20+/m1/s1.
What are the key properties of (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 420.34 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).