(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C28H28N2O5 — CID 10874383

IUPAC(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H28N2O5/c31-27-24-12-5-4-11-23(24)25(28(32)33)26(30(27)14-13-29-15-17-34-18-16-29)20-7-6-10-22(19-20)35-21-8-2-1-3-9-21/h1-12,19,25-26H,13-18H2,(H,32,33)/t25-,26-/m1/s1
InChIKeyHCPSGGOTUXMJHE-CLJLJLNGSA-N
MW472.54 g/mol
LogP4.18
Rot. Bonds7

About (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 10874383) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID10874383
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H28N2O5/c31-27-24-12-5-4-11-23(24)25(28(32)33)26(30(27)14-13-29-15-17-34-18-16-29)20-7-6-10-22(19-20)35-21-8-2-1-3-9-21/h1-12,19,25-26H,13-18H2,(H,32,33)/t25-,26-/m1/s1
InChIKeyHCPSGGOTUXMJHE-CLJLJLNGSA-N
XLogP4.18
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020391
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
N-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421786
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
2-(2-morpholin-4-ylethyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709202
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183376
3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457461
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 73260554
N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46504535
(4E)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6241002

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 10874383) is (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is HCPSGGOTUXMJHE-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H28N2O5/c31-27-24-12-5-4-11-23(24)25(28(32)33)26(30(27)14-13-29-15-17-34-18-16-29)20-7-6-10-22(19-20)35-21-8-2-1-3-9-21/h1-12,19,25-26H,13-18H2,(H,32,33)/t25-,26-/m1/s1.
What are the key properties of (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 10874383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).