N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide

C26H32N6O — CID 160525972

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)C1CCCN(c2ccc(-c3cn[nH]n3)cc2)C1
InChIInChI=1S/C26H32N6O/c33-26(27-13-4-14-31-16-12-20-5-1-2-6-22(20)18-31)23-7-3-15-32(19-23)24-10-8-21(9-11-24)25-17-28-30-29-25/h1-2,5-6,8-11,17,23H,3-4,7,12-16,18-19H2,(H,27,33)(H,28,29,30)
InChIKeyKREHCOJRSKTKLX-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.25
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide (PubChem CID 160525972) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide
PubChem CID160525972
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)C1CCCN(c2ccc(-c3cn[nH]n3)cc2)C1
InChIInChI=1S/C26H32N6O/c33-26(27-13-4-14-31-16-12-20-5-1-2-6-22(20)18-31)23-7-3-15-32(19-23)24-10-8-21(9-11-24)25-17-28-30-29-25/h1-2,5-6,8-11,17,23H,3-4,7,12-16,18-19H2,(H,27,33)(H,28,29,30)
InChIKeyKREHCOJRSKTKLX-UHFFFAOYSA-N
XLogP3.25
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-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

(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115704
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 46275103
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
CID 91909574
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
1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
CID 133167879
(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073544
(3R)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 92870580
N-[3-(azepan-1-yl)propyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 46384657
1-cyclopentyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86929747
(3S)-N-[2-(azepan-1-yl)ethyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 92882153
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 50768066
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 163684755

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide (CID 160525972) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide is O=C(NCCCN1CCc2ccccc2C1)C1CCCN(c2ccc(-c3cn[nH]n3)cc2)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is KREHCOJRSKTKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c33-26(27-13-4-14-31-16-12-20-5-1-2-6-22(20)18-31)23-7-3-15-32(19-23)24-10-8-21(9-11-24)25-17-28-30-29-25/h1-2,5-6,8-11,17,23H,3-4,7,12-16,18-19H2,(H,27,33)(H,28,29,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 160525972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).