3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C52H61F3N2O6 — CID 142978948

IUPAC3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cc(COc3ccc(C4CCCCC4)c(CC4CCCCC4c4ccc(COc5ccc6c(c5)CN(CCC(=O)O)CC6)cc4C(F)(F)F)c3)ccc2C1
InChIInChI=1S/C52H61F3N2O6/c53-52(54,55)49-27-36(34-63-44-14-13-37-18-22-57(25-21-51(60)61)32-43(37)30-44)11-16-48(49)47-9-5-4-8-40(47)28-42-29-45(15-17-46(42)38-6-2-1-3-7-38)62-33-35-10-12-41-31-56(24-20-50(58)59)23-19-39(41)26-35/h10-17,26-27,29-30,38,40,47H,1-9,18-25,28,31-34H2,(H,58,59)(H,60,61)
InChIKeyHKYNHUYHFLBYHT-UHFFFAOYSA-N
MW867.06 g/mol
LogP11.09
Rot. Bonds16

About 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 142978948) has the molecular formula C52H61F3N2O6 and a molecular weight of 867.06 g/mol. Its IUPAC name is 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID142978948
Molecular FormulaC52H61F3N2O6
Molecular Weight867.06 g/mol
Exact Mass866.45
IUPAC Name3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cc(COc3ccc(C4CCCCC4)c(CC4CCCCC4c4ccc(COc5ccc6c(c5)CN(CCC(=O)O)CC6)cc4C(F)(F)F)c3)ccc2C1
InChIInChI=1S/C52H61F3N2O6/c53-52(54,55)49-27-36(34-63-44-14-13-37-18-22-57(25-21-51(60)61)32-43(37)30-44)11-16-48(49)47-9-5-4-8-40(47)28-42-29-45(15-17-46(42)38-6-2-1-3-7-38)62-33-35-10-12-41-31-56(24-20-50(58)59)23-19-39(41)26-35/h10-17,26-27,29-30,38,40,47H,1-9,18-25,28,31-34H2,(H,58,59)(H,60,61)
InChIKeyHKYNHUYHFLBYHT-UHFFFAOYSA-N
XLogP11.09
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.06
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 58020706
3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 72782671
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 159427868
3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 146661528
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid
CID 162427543
3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]imidazo[1,2-a]pyridin-2-yl]propanoic acid
CID 146663400
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
CID 169450382
2-[(3S)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 44624067
(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 58020541
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
CID 126618757

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 142978948) is 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is O=C(O)CCN1CCc2cc(COc3ccc(C4CCCCC4)c(CC4CCCCC4c4ccc(COc5ccc6c(c5)CN(CCC(=O)O)CC6)cc4C(F)(F)F)c3)ccc2C1.
What is the InChIKey of 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is HKYNHUYHFLBYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61F3N2O6/c53-52(54,55)49-27-36(34-63-44-14-13-37-18-22-57(25-21-51(60)61)32-43(37)30-44)11-16-48(49)47-9-5-4-8-40(47)28-42-29-45(15-17-46(42)38-6-2-1-3-7-38)62-33-35-10-12-41-31-56(24-20-50(58)59)23-19-39(41)26-35/h10-17,26-27,29-30,38,40,47H,1-9,18-25,28,31-34H2,(H,58,59)(H,60,61).
What are the key properties of 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 867.06 g/mol, XLogP of 11.09, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 142978948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).