N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H23N3O3 — CID 55809497

IUPACN-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NC(C)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C21H23N3O3/c1-14(16-6-4-15(12-22)5-7-16)23-21(25)24-9-8-17-10-19(26-2)20(27-3)11-18(17)13-24/h4-7,10-11,14H,8-9,13H2,1-3H3,(H,23,25)
InChIKeyISTZATYVQDFMQK-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.40
Rot. Bonds4

About N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 55809497) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID55809497
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NC(C)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C21H23N3O3/c1-14(16-6-4-15(12-22)5-7-16)23-21(25)24-9-8-17-10-19(26-2)20(27-3)11-18(17)13-24/h4-7,10-11,14H,8-9,13H2,1-3H3,(H,23,25)
InChIKeyISTZATYVQDFMQK-UHFFFAOYSA-N
XLogP3.40
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide 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

N-[1-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75865125
N-(4-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108986354
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 109005500
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 108983910
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
N-[1-(4-cyanophenyl)ethyl]-3-hydroxypiperidine-1-carboxamide
CID 110896566
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 108986314
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73258919
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-2-oxoacetamide
CID 108983974

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 55809497) is N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)NC(C)c1ccc(C#N)cc1)CC2.
What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ISTZATYVQDFMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(16-6-4-15(12-22)5-7-16)23-21(25)24-9-8-17-10-19(26-2)20(27-3)11-18(17)13-24/h4-7,10-11,14H,8-9,13H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 55809497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).