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

C29H31NO3 — CID 118166734

IUPAC(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C29H31NO3/c1-20(2)18-22-6-11-25(12-7-22)30-17-16-23-19-26(31)13-14-27(23)29(30,3)24-9-4-21(5-10-24)8-15-28(32)33/h4-15,19-20,31H,16-18H2,1-3H3,(H,32,33)/b15-8+
InChIKeyMXWREMSMKFOBAL-OVCLIPMQSA-N
MW441.57 g/mol
LogP6.01
Rot. Bonds6

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

(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 118166734) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID118166734
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C29H31NO3/c1-20(2)18-22-6-11-25(12-7-22)30-17-16-23-19-26(31)13-14-27(23)29(30,3)24-9-4-21(5-10-24)8-15-28(32)33/h4-15,19-20,31H,16-18H2,1-3H3,(H,32,33)/b15-8+
InChIKeyMXWREMSMKFOBAL-OVCLIPMQSA-N
XLogP6.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.01
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-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-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
1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
CID 5287617
1-(4-(Octahydropyrido(1,2-a)pyrazin-2-yl)phenyl)-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11430588
(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-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118184741
(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-[4-(propan-2-yl)piperazin-1-yl]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11201600
2-(3-Hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11338969

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 118166734) is (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is MXWREMSMKFOBAL-OVCLIPMQSA-N. The full InChI is InChI=1S/C29H31NO3/c1-20(2)18-22-6-11-25(12-7-22)30-17-16-23-19-26(31)13-14-27(23)29(30,3)24-9-4-21(5-10-24)8-15-28(32)33/h4-15,19-20,31H,16-18H2,1-3H3,(H,32,33)/b15-8+.
What are the key properties of (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 441.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118166734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).