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

C23H24ClN5O2 — CID 86938702

IUPAC1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCC(=O)N2CCc3ccccc3C2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN5O2/c1-16-22(26-27-29(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)
InChIKeySGIMDDMDQPVULP-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.32
Rot. Bonds6

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

1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide (PubChem CID 86938702) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
PubChem CID86938702
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCC(=O)N2CCc3ccccc3C2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN5O2/c1-16-22(26-27-29(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)
InChIKeySGIMDDMDQPVULP-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 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide (CID 86938702) is 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCCC(=O)N2CCc3ccccc3C2)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide?
The InChIKey is SGIMDDMDQPVULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-16-22(26-27-29(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 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide?
1-(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 1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 86938702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).