[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H35F3N2O6 — CID 91592817

IUPAC[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(Oc3ccccc3C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H35F3N2O6/c1-36(2,3)48-33(43)30(27-15-13-25(14-16-27)24-9-5-4-6-10-24)22-41-34(44)47-35(45)42-20-19-26-17-18-29(21-28(26)23-42)46-32-12-8-7-11-31(32)37(38,39)40/h4-18,21,30H,19-20,22-23H2,1-3H3,(H,41,44)
InChIKeyGBVUSZCNLKSBIM-UHFFFAOYSA-N
MW660.69 g/mol
LogP8.49
Rot. Bonds7

About [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91592817) has the molecular formula C37H35F3N2O6 and a molecular weight of 660.69 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID91592817
Molecular FormulaC37H35F3N2O6
Molecular Weight660.69 g/mol
Exact Mass660.24
IUPAC Name[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(Oc3ccccc3C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H35F3N2O6/c1-36(2,3)48-33(43)30(27-15-13-25(14-16-27)24-9-5-4-6-10-24)22-41-34(44)47-35(45)42-20-19-26-17-18-29(21-28(26)23-42)46-32-12-8-7-11-31(32)37(38,39)40/h4-18,21,30H,19-20,22-23H2,1-3H3,(H,41,44)
InChIKeyGBVUSZCNLKSBIM-UHFFFAOYSA-N
XLogP8.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91592817) is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(Oc3ccccc3C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GBVUSZCNLKSBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N2O6/c1-36(2,3)48-33(43)30(27-15-13-25(14-16-27)24-9-5-4-6-10-24)22-41-34(44)47-35(45)42-20-19-26-17-18-29(21-28(26)23-42)46-32-12-8-7-11-31(32)37(38,39)40/h4-18,21,30H,19-20,22-23H2,1-3H3,(H,41,44).
What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 660.69 g/mol, XLogP of 8.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91592817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).