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

C27H29N3O2 — CID 16891733

IUPACN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C27H29N3O2/c1-20-6-4-10-24(18-20)29-27(32)26(31)28-16-5-7-21-11-13-25(14-12-21)30-17-15-22-8-2-3-9-23(22)19-30/h2-4,6,8-14,18H,5,7,15-17,19H2,1H3,(H,28,31)(H,29,32)
InChIKeyMDEJIFFZSVCPTL-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.25
Rot. Bonds6

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

N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide (PubChem CID 16891733) 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'-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
PubChem CID16891733
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C27H29N3O2/c1-20-6-4-10-24(18-20)29-27(32)26(31)28-16-5-7-21-11-13-25(14-12-21)30-17-15-22-8-2-3-9-23(22)19-30/h2-4,6,8-14,18H,5,7,15-17,19H2,1H3,(H,28,31)(H,29,32)
InChIKeyMDEJIFFZSVCPTL-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'}

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Related Compounds

N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
CID 16891728
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
CID 16891766
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
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'-(3-methylsulfanylphenyl)oxamide
CID 16891233
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 16891248
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'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
CID 16891835
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
CID 94087666

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide?
The IUPAC name of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide (CID 16891733) is N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide.
What is the SMILES notation for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide?
The canonical SMILES for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)c1.
What is the InChIKey of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide?
The InChIKey is MDEJIFFZSVCPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-6-4-10-24(18-20)29-27(32)26(31)28-16-5-7-21-11-13-25(14-12-21)30-17-15-22-8-2-3-9-23(22)19-30/h2-4,6,8-14,18H,5,7,15-17,19H2,1H3,(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'-(3-methylphenyl)oxamide?
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-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'-(3-methylphenyl)oxamide is sourced from PubChem (CID 16891733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).