(3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C26H23NO4 — CID 44591652

IUPAC(3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(CC2CC2)[C@H]1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c28-25-22-9-5-4-8-21(22)23(26(29)30)24(27(25)16-17-10-11-17)18-12-14-20(15-13-18)31-19-6-2-1-3-7-19/h1-9,12-15,17,23-24H,10-11,16H2,(H,29,30)/t23-,24+/m1/s1
InChIKeyORMHNVLLLLNTLA-RPWUZVMVSA-N
MW413.47 g/mol
LogP5.25
Rot. Bonds6

About (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591652) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591652
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(CC2CC2)[C@H]1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c28-25-22-9-5-4-8-21(22)23(26(29)30)24(27(25)16-17-10-11-17)18-12-14-20(15-13-18)31-19-6-2-1-3-7-19/h1-9,12-15,17,23-24H,10-11,16H2,(H,29,30)/t23-,24+/m1/s1
InChIKeyORMHNVLLLLNTLA-RPWUZVMVSA-N
XLogP5.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591652) is (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(CC2CC2)[C@H]1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is ORMHNVLLLLNTLA-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H23NO4/c28-25-22-9-5-4-8-21(22)23(26(29)30)24(27(25)16-17-10-11-17)18-12-14-20(15-13-18)31-19-6-2-1-3-7-19/h1-9,12-15,17,23-24H,10-11,16H2,(H,29,30)/t23-,24+/m1/s1.
What are the key properties of (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).