2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H27NO2 — CID 101479039

IUPAC2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC[C@@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OCC(C)C
InChIInChI=1S/C23H27NO2/c1-4-10-22-20-14-9-8-13-19(20)21(18-11-6-5-7-12-18)15-24(22)23(25)26-16-17(2)3/h4-9,11-14,17,21-22H,1,10,15-16H2,2-3H3/t21-,22-/m1/s1
InChIKeyLADPIUYUYQNFLZ-FGZHOGPDSA-N
MW349.47 g/mol
LogP5.54
Rot. Bonds5

About 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 101479039) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID101479039
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC[C@@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OCC(C)C
InChIInChI=1S/C23H27NO2/c1-4-10-22-20-14-9-8-13-19(20)21(18-11-6-5-7-12-18)15-24(22)23(25)26-16-17(2)3/h4-9,11-14,17,21-22H,1,10,15-16H2,2-3H3/t21-,22-/m1/s1
InChIKeyLADPIUYUYQNFLZ-FGZHOGPDSA-N
XLogP5.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 101479039) is 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CC[C@@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LADPIUYUYQNFLZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H27NO2/c1-4-10-22-20-14-9-8-13-19(20)21(18-11-6-5-7-12-18)15-24(22)23(25)26-16-17(2)3/h4-9,11-14,17,21-22H,1,10,15-16H2,2-3H3/t21-,22-/m1/s1.
What are the key properties of 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 101479039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).