7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H20N2O2 — CID 86869854

IUPAC7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC#Cc1cccc(NC(=O)N2CCc3ccc(OCC)cc3C2)c1
InChIInChI=1S/C20H20N2O2/c1-3-15-6-5-7-18(12-15)21-20(23)22-11-10-16-8-9-19(24-4-2)13-17(16)14-22/h1,5-9,12-13H,4,10-11,14H2,2H3,(H,21,23)
InChIKeyMGCOUDWSQDXWES-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.66
Rot. Bonds3

About 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 86869854) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID86869854
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC#Cc1cccc(NC(=O)N2CCc3ccc(OCC)cc3C2)c1
InChIInChI=1S/C20H20N2O2/c1-3-15-6-5-7-18(12-15)21-20(23)22-11-10-16-8-9-19(24-4-2)13-17(16)14-22/h1,5-9,12-13H,4,10-11,14H2,2H3,(H,21,23)
InChIKeyMGCOUDWSQDXWES-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(difluoromethoxy)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869916
N-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733
N-(3-chloro-2-methoxyphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86870043
7-ethoxy-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869103
7-ethoxy-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869738
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 16942838
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535
7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869231
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 108514454
N-(3-ethoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 136571741
N-(3-acetamidophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113737

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 86869854) is 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is C#Cc1cccc(NC(=O)N2CCc3ccc(OCC)cc3C2)c1.
What is the InChIKey of 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MGCOUDWSQDXWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-3-15-6-5-7-18(12-15)21-20(23)22-11-10-16-8-9-19(24-4-2)13-17(16)14-22/h1,5-9,12-13H,4,10-11,14H2,2H3,(H,21,23).
What are the key properties of 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 86869854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).