(3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C21H21Cl2NO3 — CID 44591692

IUPAC(3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC[C@H](C)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c1-3-12(2)11-24-19(13-8-9-16(22)17(23)10-13)18(21(26)27)14-6-4-5-7-15(14)20(24)25/h4-10,12,18-19H,3,11H2,1-2H3,(H,26,27)/t12-,18+,19-/m0/s1
InChIKeyFCUZYJPQVKCVEM-RQUSPXKASA-N
MW406.31 g/mol
LogP5.40
Rot. Bonds5

About (3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591692) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is (3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591692
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name(3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC[C@H](C)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c1-3-12(2)11-24-19(13-8-9-16(22)17(23)10-13)18(21(26)27)14-6-4-5-7-15(14)20(24)25/h4-10,12,18-19H,3,11H2,1-2H3,(H,26,27)/t12-,18+,19-/m0/s1
InChIKeyFCUZYJPQVKCVEM-RQUSPXKASA-N
XLogP5.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.40
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-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591692) is (3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CC[C@H](C)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-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is FCUZYJPQVKCVEM-RQUSPXKASA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-3-12(2)11-24-19(13-8-9-16(22)17(23)10-13)18(21(26)27)14-6-4-5-7-15(14)20(24)25/h4-10,12,18-19H,3,11H2,1-2H3,(H,26,27)/t12-,18+,19-/m0/s1.
What are the key properties of (3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(3,4-dichlorophenyl)-2-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 406.31 g/mol, XLogP of 5.40, 5 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-[(2S)-2-methylbutyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).