(3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline

C29H28F3NO3S — CID 145337403

IUPAC(3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline
SMILESCOO/C=C/c1ccc(C2c3ccc(OSC(F)(F)F)cc3C[C@@H](C)N2c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C29H28F3NO3S/c1-19-17-24-18-26(36-37-29(30,31)32)13-14-27(24)28(23-5-3-20(4-6-23)15-16-35-34-2)33(19)25-11-9-22(10-12-25)21-7-8-21/h3-6,9-16,18-19,21,28H,7-8,17H2,1-2H3/b16-15+/t19-,28?/m1/s1
InChIKeySBZPMVWEEIKNRA-ZVMIJPJTSA-N
MW527.61 g/mol
LogP8.20
Rot. Bonds8

About (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline

(3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline (PubChem CID 145337403) has the molecular formula C29H28F3NO3S and a molecular weight of 527.61 g/mol. Its IUPAC name is (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline
PubChem CID145337403
Molecular FormulaC29H28F3NO3S
Molecular Weight527.61 g/mol
Exact Mass527.17
IUPAC Name(3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline
SMILESCOO/C=C/c1ccc(C2c3ccc(OSC(F)(F)F)cc3C[C@@H](C)N2c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C29H28F3NO3S/c1-19-17-24-18-26(36-37-29(30,31)32)13-14-27(24)28(23-5-3-20(4-6-23)15-16-35-34-2)33(19)25-11-9-22(10-12-25)21-7-8-21/h3-6,9-16,18-19,21,28H,7-8,17H2,1-2H3/b16-15+/t19-,28?/m1/s1
InChIKeySBZPMVWEEIKNRA-ZVMIJPJTSA-N
XLogP8.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline (CID 145337403) is (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline is COO/C=C/c1ccc(C2c3ccc(OSC(F)(F)F)cc3C[C@@H](C)N2c2ccc(C3CC3)cc2)cc1.
What is the InChIKey of (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline?
The InChIKey is SBZPMVWEEIKNRA-ZVMIJPJTSA-N. The full InChI is InChI=1S/C29H28F3NO3S/c1-19-17-24-18-26(36-37-29(30,31)32)13-14-27(24)28(23-5-3-20(4-6-23)15-16-35-34-2)33(19)25-11-9-22(10-12-25)21-7-8-21/h3-6,9-16,18-19,21,28H,7-8,17H2,1-2H3/b16-15+/t19-,28?/m1/s1.
What are the key properties of (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline?
(3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline has a molecular weight of 527.61 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-cyclopropylphenyl)-3-methyl-1-[4-[(E)-2-methylperoxyethenyl]phenyl]-6-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 145337403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).