N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide

C22H26N4O3 — CID 86766184

IUPACN-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
SMILESCOc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(C#N)cc1)CC2
InChIInChI=1S/C22H26N4O3/c1-28-20-11-17-7-9-26(15-18(17)12-21(20)29-2)10-8-24-14-22(27)25-19-5-3-16(13-23)4-6-19/h3-6,11-12,24H,7-10,14-15H2,1-2H3,(H,25,27)
InChIKeyDZTJPOQXVAOCTL-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.16
Rot. Bonds8

About N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide

N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide (PubChem CID 86766184) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
PubChem CID86766184
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
SMILESCOc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(C#N)cc1)CC2
InChIInChI=1S/C22H26N4O3/c1-28-20-11-17-7-9-26(15-18(17)12-21(20)29-2)10-8-24-14-22(27)25-19-5-3-16(13-23)4-6-19/h3-6,11-12,24H,7-10,14-15H2,1-2H3,(H,25,27)
InChIKeyDZTJPOQXVAOCTL-UHFFFAOYSA-N
XLogP2.16
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide 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 N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide (CID 86766184) is N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide is COc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(C#N)cc1)CC2.
What is the InChIKey of N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
The InChIKey is DZTJPOQXVAOCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-20-11-17-7-9-26(15-18(17)12-21(20)29-2)10-8-24-14-22(27)25-19-5-3-16(13-23)4-6-19/h3-6,11-12,24H,7-10,14-15H2,1-2H3,(H,25,27).
What are the key properties of N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide is sourced from PubChem (CID 86766184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).