N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide

C27H29N3O2 — CID 16891728

IUPACN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C27H29N3O2/c1-20-8-12-24(13-9-20)29-27(32)26(31)28-17-4-5-21-10-14-25(15-11-21)30-18-16-22-6-2-3-7-23(22)19-30/h2-3,6-15H,4-5,16-19H2,1H3,(H,28,31)(H,29,32)
InChIKeyOXARPQNIXLYSFL-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.25
Rot. Bonds6

About N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide

N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide (PubChem CID 16891728) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
PubChem CID16891728
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C27H29N3O2/c1-20-8-12-24(13-9-20)29-27(32)26(31)28-17-4-5-21-10-14-25(15-11-21)30-18-16-22-6-2-3-7-23(22)19-30/h2-3,6-15H,4-5,16-19H2,1H3,(H,28,31)(H,29,32)
InChIKeyOXARPQNIXLYSFL-UHFFFAOYSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide 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-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
CID 16891766
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
CID 16891733
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 16891248
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide
CID 16891754
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 16891233
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
N'-[4-(4-methylpiperidin-1-yl)phenyl]-N-(3-phenylpropyl)oxamide
CID 108986246
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 16890244
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide?
The IUPAC name of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide (CID 16891728) is N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide.
What is the SMILES notation for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide?
The canonical SMILES for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide?
The InChIKey is OXARPQNIXLYSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-8-12-24(13-9-20)29-27(32)26(31)28-17-4-5-21-10-14-25(15-11-21)30-18-16-22-6-2-3-7-23(22)19-30/h2-3,6-15H,4-5,16-19H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide?
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide has a molecular weight of 427.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide is sourced from PubChem (CID 16891728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).