(3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

C27H27NO4 — CID 44591629

IUPAC(3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H27NO4/c1-4-15-28-25(24(27(30)31)22-7-5-6-8-23(22)26(28)29)19-10-13-20(14-11-19)32-21-12-9-17(2)18(3)16-21/h5-14,16,24-25H,4,15H2,1-3H3,(H,30,31)/t24-,25+/m1/s1
InChIKeyVENVRIJBCPACKH-RPBOFIJWSA-N
MW429.52 g/mol
LogP5.87
Rot. Bonds6

About (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591629) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591629
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H27NO4/c1-4-15-28-25(24(27(30)31)22-7-5-6-8-23(22)26(28)29)19-10-13-20(14-11-19)32-21-12-9-17(2)18(3)16-21/h5-14,16,24-25H,4,15H2,1-3H3,(H,30,31)/t24-,25+/m1/s1
InChIKeyVENVRIJBCPACKH-RPBOFIJWSA-N
XLogP5.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591629) is (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is VENVRIJBCPACKH-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H27NO4/c1-4-15-28-25(24(27(30)31)22-7-5-6-8-23(22)26(28)29)19-10-13-20(14-11-19)32-21-12-9-17(2)18(3)16-21/h5-14,16,24-25H,4,15H2,1-3H3,(H,30,31)/t24-,25+/m1/s1.
What are the key properties of (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[4-(3,4-dimethylphenoxy)phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).