benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H25NO2 — CID 154717927

IUPACbenzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccccc2C1C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H25NO2/c33-31(34-23-25-9-3-1-4-10-25)32-22-21-28-13-7-8-14-29(28)30(32)20-17-24-15-18-27(19-16-24)26-11-5-2-6-12-26/h1-16,18-19,30H,21-23H2
InChIKeyXKBAMFSKYLWART-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.64
Rot. Bonds3

About benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 154717927) has the molecular formula C31H25NO2 and a molecular weight of 443.55 g/mol. Its IUPAC name is benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID154717927
Molecular FormulaC31H25NO2
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Namebenzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccccc2C1C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H25NO2/c33-31(34-23-25-9-3-1-4-10-25)32-22-21-28-13-7-8-14-29(28)30(32)20-17-24-15-18-27(19-16-24)26-11-5-2-6-12-26/h1-16,18-19,30H,21-23H2
InChIKeyXKBAMFSKYLWART-UHFFFAOYSA-N
XLogP6.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl 1-[2-(4-phenylphenyl)ethynyl]-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

Related Compounds

benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium
CID 162403165
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70019599
benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606648
methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate
CID 134948857
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl 2-nitropiperidine-1-carboxylate
CID 69325124
benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
CID 22077931
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 154717927) is benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2ccccc2C1C#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XKBAMFSKYLWART-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO2/c33-31(34-23-25-9-3-1-4-10-25)32-22-21-28-13-7-8-14-29(28)30(32)20-17-24-15-18-27(19-16-24)26-11-5-2-6-12-26/h1-16,18-19,30H,21-23H2.
What are the key properties of benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 154717927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).