methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate

C21H21NO2 — CID 134948857

IUPACmethyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate
SMILESCOC(=O)CC#C[C@@H]1c2ccccc2CCN1Cc1ccccc1
InChIInChI=1S/C21H21NO2/c1-24-21(23)13-7-12-20-19-11-6-5-10-18(19)14-15-22(20)16-17-8-3-2-4-9-17/h2-6,8-11,20H,13-16H2,1H3/t20-/m1/s1
InChIKeyUYQVOSMJNFMDRO-HXUWFJFHSA-N
MW319.40 g/mol
LogP3.35
Rot. Bonds3

About methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate

methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate (PubChem CID 134948857) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate
PubChem CID134948857
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate
SMILESCOC(=O)CC#C[C@@H]1c2ccccc2CCN1Cc1ccccc1
InChIInChI=1S/C21H21NO2/c1-24-21(23)13-7-12-20-19-11-6-5-10-18(19)14-15-22(20)16-17-8-3-2-4-9-17/h2-6,8-11,20H,13-16H2,1H3/t20-/m1/s1
InChIKeyUYQVOSMJNFMDRO-HXUWFJFHSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate with MolForge

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Related Compounds

2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154717927
4-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 71908886
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate
CID 15529341
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate
CID 122393480
methyl 2-(1,4-dibenzylpiperazin-2-yl)acetate
CID 22710010
2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175868010
methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate
CID 102311238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate?
The IUPAC name of methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate (CID 134948857) is methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate.
What is the SMILES notation for methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate?
The canonical SMILES for methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate is COC(=O)CC#C[C@@H]1c2ccccc2CCN1Cc1ccccc1.
What is the InChIKey of methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate?
The InChIKey is UYQVOSMJNFMDRO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21NO2/c1-24-21(23)13-7-12-20-19-11-6-5-10-18(19)14-15-22(20)16-17-8-3-2-4-9-17/h2-6,8-11,20H,13-16H2,1H3/t20-/m1/s1.
What are the key properties of methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate?
methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate has a molecular weight of 319.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate is sourced from PubChem (CID 134948857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).