methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

C29H31NO3 — CID 118166865

IUPACmethyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H31NO3/c1-20(2)22-8-12-25(13-9-22)30-18-17-23-19-26(31)14-15-27(23)29(30,3)24-10-5-21(6-11-24)7-16-28(32)33-4/h5-16,19-20,31H,17-18H2,1-4H3/b16-7+
InChIKeyYBSJBWWWMLOXQQ-FRKPEAEDSA-N
MW441.57 g/mol
LogP6.03
Rot. Bonds5

About methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (PubChem CID 118166865) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
PubChem CID118166865
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Namemethyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H31NO3/c1-20(2)22-8-12-25(13-9-22)30-18-17-23-19-26(31)14-15-27(23)29(30,3)24-10-5-21(6-11-24)7-16-28(32)33-4/h5-16,19-20,31H,17-18H2,1-4H3/b16-7+
InChIKeyYBSJBWWWMLOXQQ-FRKPEAEDSA-N
XLogP6.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate 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 methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (CID 118166865) is methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?
The InChIKey is YBSJBWWWMLOXQQ-FRKPEAEDSA-N. The full InChI is InChI=1S/C29H31NO3/c1-20(2)22-8-12-25(13-9-22)30-18-17-23-19-26(31)14-15-27(23)29(30,3)24-10-5-21(6-11-24)7-16-28(32)33-4/h5-16,19-20,31H,17-18H2,1-4H3/b16-7+.
What are the key properties of methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate has a molecular weight of 441.57 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 118166865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).