3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid

C27H25ClN2O4 — CID 70850070

IUPAC3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O4/c28-20-12-10-19(11-13-20)25-24(26(33)29-16-14-18-6-2-1-3-7-18)21-8-4-5-9-22(21)27(34)30(25)17-15-23(31)32/h1-13,24-25H,14-17H2,(H,29,33)(H,31,32)/t24-,25+/m1/s1
InChIKeyVDCOXGHWPYKDAQ-RPBOFIJWSA-N
MW476.96 g/mol
LogP4.45
Rot. Bonds8

About 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid

3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid (PubChem CID 70850070) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
PubChem CID70850070
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O4/c28-20-12-10-19(11-13-20)25-24(26(33)29-16-14-18-6-2-1-3-7-18)21-8-4-5-9-22(21)27(34)30(25)17-15-23(31)32/h1-13,24-25H,14-17H2,(H,29,33)(H,31,32)/t24-,25+/m1/s1
InChIKeyVDCOXGHWPYKDAQ-RPBOFIJWSA-N
XLogP4.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850139
(3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92653053
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 70849986
2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid
CID 118587960
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93135594
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 42883093
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid (CID 70850070) is 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The InChIKey is VDCOXGHWPYKDAQ-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c28-20-12-10-19(11-13-20)25-24(26(33)29-16-14-18-6-2-1-3-7-18)21-8-4-5-9-22(21)27(34)30(25)17-15-23(31)32/h1-13,24-25H,14-17H2,(H,29,33)(H,31,32)/t24-,25+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid?
3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid has a molecular weight of 476.96 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 70850070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).