5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid

C26H30F2N2O6 — CID 121321127

IUPAC5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)CCC(O)C(=O)O)C2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C26H30F2N2O6/c1-26(2,3)22-18(27)12-15(13-19(22)28)29-24(33)23-17-6-5-16(36-4)11-14(17)9-10-30(23)21(32)8-7-20(31)25(34)35/h5-6,11-13,20,23,31H,7-10H2,1-4H3,(H,29,33)(H,34,35)
InChIKeySQMNEUFMHUHGDT-UHFFFAOYSA-N
MW504.53 g/mol
LogP3.56
Rot. Bonds7

About 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid

5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid (PubChem CID 121321127) has the molecular formula C26H30F2N2O6 and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid
PubChem CID121321127
Molecular FormulaC26H30F2N2O6
Molecular Weight504.53 g/mol
Exact Mass504.21
IUPAC Name5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)CCC(O)C(=O)O)C2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C26H30F2N2O6/c1-26(2,3)22-18(27)12-15(13-19(22)28)29-24(33)23-17-6-5-16(36-4)11-14(17)9-10-30(23)21(32)8-7-20(31)25(34)35/h5-6,11-13,20,23,31H,7-10H2,1-4H3,(H,29,33)(H,34,35)
InChIKeySQMNEUFMHUHGDT-UHFFFAOYSA-N
XLogP3.56
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774187
N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774071
(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316403
5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 126615058
(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316469
5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 140774194
N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774056
N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774156
4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
CID 126615187
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316441
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316298
4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 162545075

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid?
The IUPAC name of 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid (CID 121321127) is 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid?
The canonical SMILES for 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid is COc1ccc2c(c1)CCN(C(=O)CCC(O)C(=O)O)C2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1.
What is the InChIKey of 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid?
The InChIKey is SQMNEUFMHUHGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O6/c1-26(2,3)22-18(27)12-15(13-19(22)28)29-24(33)23-17-6-5-16(36-4)11-14(17)9-10-30(23)21(32)8-7-20(31)25(34)35/h5-6,11-13,20,23,31H,7-10H2,1-4H3,(H,29,33)(H,34,35).
What are the key properties of 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid?
5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid has a molecular weight of 504.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 121321127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).