(E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

C29H29NO3 — CID 118184741

IUPAC(E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C2CCC2)cc1
InChIInChI=1S/C29H29NO3/c1-29(24-10-5-20(6-11-24)7-16-28(32)33)27-15-14-26(31)19-23(27)17-18-30(29)25-12-8-22(9-13-25)21-3-2-4-21/h5-16,19,21,31H,2-4,17-18H2,1H3,(H,32,33)/b16-7+
InChIKeyJPJQUEQQVAHJKH-FRKPEAEDSA-N
MW439.56 g/mol
LogP6.08
Rot. Bonds5

About (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 118184741) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID118184741
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name(E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C2CCC2)cc1
InChIInChI=1S/C29H29NO3/c1-29(24-10-5-20(6-11-24)7-16-28(32)33)27-15-14-26(31)19-23(27)17-18-30(29)25-12-8-22(9-13-25)21-3-2-4-21/h5-16,19,21,31H,2-4,17-18H2,1H3,(H,32,33)/b16-7+
InChIKeyJPJQUEQQVAHJKH-FRKPEAEDSA-N
XLogP6.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

1-(4-Fluorophenyl)-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3024714
(E)-3-[4-[(1R,3R)-6-hydroxy-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127034153
(E)-3-[4-[2-[4-(cyclopropylmethyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 91810785
Tetrahydroisoquinoline 40
CID 118166622
(E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118166698
(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118166734
(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118184777
CID 118184782
CID 118184782
2-(3-Hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11338969
2-(3-Fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11339036
1-[4-(3,4-Dimethylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11350495
1-[4-(4-Ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11350836

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 118184741) is (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C2CCC2)cc1.
What is the InChIKey of (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is JPJQUEQQVAHJKH-FRKPEAEDSA-N. The full InChI is InChI=1S/C29H29NO3/c1-29(24-10-5-20(6-11-24)7-16-28(32)33)27-15-14-26(31)19-23(27)17-18-30(29)25-12-8-22(9-13-25)21-3-2-4-21/h5-16,19,21,31H,2-4,17-18H2,1H3,(H,32,33)/b16-7+.
What are the key properties of (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 439.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118184741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).