1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide

C26H32N4O — CID 154664525

IUPAC1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccc2c(c1)CCN(CCCNC(=O)C1CCN(c3ccc(C#N)cc3)CC1)C2
InChIInChI=1S/C26H32N4O/c1-20-3-6-24-19-29(14-9-23(24)17-20)13-2-12-28-26(31)22-10-15-30(16-11-22)25-7-4-21(18-27)5-8-25/h3-8,17,22H,2,9-16,19H2,1H3,(H,28,31)
InChIKeyZGDODDBAQJFJHC-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.65
Rot. Bonds6

About 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide

1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide (PubChem CID 154664525) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide
PubChem CID154664525
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccc2c(c1)CCN(CCCNC(=O)C1CCN(c3ccc(C#N)cc3)CC1)C2
InChIInChI=1S/C26H32N4O/c1-20-3-6-24-19-29(14-9-23(24)17-20)13-2-12-28-26(31)22-10-15-30(16-11-22)25-7-4-21(18-27)5-8-25/h3-8,17,22H,2,9-16,19H2,1H3,(H,28,31)
InChIKeyZGDODDBAQJFJHC-UHFFFAOYSA-N
XLogP3.65
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-(5-cyano-2-pyridinyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide
CID 154664519
1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide
CID 154664526
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(4-methylphenyl)piperidine-4-carboxamide;N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methyl-2-pyridinyl)piperidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-fluoro-4-methylphenyl)piperidine-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)piperidine-3-carboxamide
CID 158505105
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
CID 91909574
1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine
CID 158788338
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073544
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893390
N-methyl-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 142067783
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 163684755
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 38441347
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 86868590

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide (CID 154664525) is 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide is Cc1ccc2c(c1)CCN(CCCNC(=O)C1CCN(c3ccc(C#N)cc3)CC1)C2.
What is the InChIKey of 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide?
The InChIKey is ZGDODDBAQJFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-20-3-6-24-19-29(14-9-23(24)17-20)13-2-12-28-26(31)22-10-15-30(16-11-22)25-7-4-21(18-27)5-8-25/h3-8,17,22H,2,9-16,19H2,1H3,(H,28,31).
What are the key properties of 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide?
1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 154664525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).