(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

C23H27NO2 — CID 127030821

IUPAC(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccccc2C[C@H]1C
InChIInChI=1S/C23H27NO2/c1-16(2)15-24-17(3)14-20-6-4-5-7-21(20)23(24)19-11-8-18(9-12-19)10-13-22(25)26/h4-13,16-17,23H,14-15H2,1-3H3,(H,25,26)/b13-10+/t17-,23-/m1/s1
InChIKeyMGDZEIOULYKLRY-BPOCNNFQSA-N
MW349.47 g/mol
LogP4.78
Rot. Bonds5

About (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 127030821) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID127030821
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccccc2C[C@H]1C
InChIInChI=1S/C23H27NO2/c1-16(2)15-24-17(3)14-20-6-4-5-7-21(20)23(24)19-11-8-18(9-12-19)10-13-22(25)26/h4-13,16-17,23H,14-15H2,1-3H3,(H,25,26)/b13-10+/t17-,23-/m1/s1
InChIKeyMGDZEIOULYKLRY-BPOCNNFQSA-N
XLogP4.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 127030821) is (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccccc2C[C@H]1C.
What is the InChIKey of (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is MGDZEIOULYKLRY-BPOCNNFQSA-N. The full InChI is InChI=1S/C23H27NO2/c1-16(2)15-24-17(3)14-20-6-4-5-7-21(20)23(24)19-11-8-18(9-12-19)10-13-22(25)26/h4-13,16-17,23H,14-15H2,1-3H3,(H,25,26)/b13-10+/t17-,23-/m1/s1.
What are the key properties of (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 349.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 127030821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).