2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide

C23H24ClN5O2 — CID 86938752

IUPAC2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H24ClN5O2/c1-16-22(27-29(26-16)20-9-4-8-19(24)14-20)23(31)25-12-5-10-21(30)28-13-11-17-6-2-3-7-18(17)15-28/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,25,31)
InChIKeyAWEOXBFFQXLVLT-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.32
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide

2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide (PubChem CID 86938752) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
PubChem CID86938752
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H24ClN5O2/c1-16-22(27-29(26-16)20-9-4-8-19(24)14-20)23(31)25-12-5-10-21(30)28-13-11-17-6-2-3-7-18(17)15-28/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,25,31)
InChIKeyAWEOXBFFQXLVLT-UHFFFAOYSA-N
XLogP3.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide (CID 86938752) is 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)NCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide?
The InChIKey is AWEOXBFFQXLVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-16-22(27-29(26-16)20-9-4-8-19(24)14-20)23(31)25-12-5-10-21(30)28-13-11-17-6-2-3-7-18(17)15-28/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,25,31).
What are the key properties of 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide?
2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide has a molecular weight of 437.93 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 86938752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).