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

C23H27NO3 — CID 127034152

IUPAC(E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
InChIKeyWIYPHWOCUFWQTJ-ZWPAVUJESA-N
MW365.47 g/mol
LogP4.27
Rot. Bonds5

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

(E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 127034152) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID127034152
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
InChIKeyWIYPHWOCUFWQTJ-ZWPAVUJESA-N
XLogP4.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.27
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-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

Laudanosoline
CID 92716
(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-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
(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127033598
(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
CID 117094740
(2e)-3-(4-{(1r)-6-Hydroxy-1-Methyl-2-[4-(Propan-2-Yl)phenyl]-1,2,3,4-Tetrahydroisoquinolin-1-Yl}phenyl)prop-2-Enoic Acid
CID 124222742

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 127034152) is (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is WIYPHWOCUFWQTJ-ZWPAVUJESA-N. The full InChI is InChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1.
What are the key properties of (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 365.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 127034152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).