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

C24H29NO3 — CID 127034418

IUPAC(E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIInChI=1S/C24H29NO3/c1-16(2)15-25-23(18-8-5-17(6-9-18)7-12-22(27)28)21-11-10-20(26)13-19(21)14-24(25,3)4/h5-13,16,23,26H,14-15H2,1-4H3,(H,27,28)/b12-7+/t23-/m1/s1
InChIKeyZQKFNPVWSXKPCE-QMZDIEEXSA-N
MW379.50 g/mol
LogP4.87
Rot. Bonds5

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

(E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 127034418) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID127034418
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIInChI=1S/C24H29NO3/c1-16(2)15-25-23(18-8-5-17(6-9-18)7-12-22(27)28)21-11-10-20(26)13-19(21)14-24(25,3)4/h5-13,16,23,26H,14-15H2,1-4H3,(H,27,28)/b12-7+/t23-/m1/s1
InChIKeyZQKFNPVWSXKPCE-QMZDIEEXSA-N
XLogP4.87
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 127034418) is (E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C.
What is the InChIKey of (E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is ZQKFNPVWSXKPCE-QMZDIEEXSA-N. The full InChI is InChI=1S/C24H29NO3/c1-16(2)15-25-23(18-8-5-17(6-9-18)7-12-22(27)28)21-11-10-20(26)13-19(21)14-24(25,3)4/h5-13,16,23,26H,14-15H2,1-4H3,(H,27,28)/b12-7+/t23-/m1/s1.
What are the key properties of (E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 379.50 g/mol, XLogP of 4.87, 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-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 127034418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).