5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide

C23H27N7O — CID 11567905

IUPAC5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCC#CCn1c(C(=O)NCc2nc(C)cc3ccccc23)nnc1N1CCCC(N)C1
InChIInChI=1S/C23H27N7O/c1-3-4-12-30-21(27-28-23(30)29-11-7-9-18(24)15-29)22(31)25-14-20-19-10-6-5-8-17(19)13-16(2)26-20/h5-6,8,10,13,18H,7,9,11-12,14-15,24H2,1-2H3,(H,25,31)
InChIKeyDQACYJHUZNCJLX-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.02
Rot. Bonds5

About 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide

5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 11567905) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID11567905
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCC#CCn1c(C(=O)NCc2nc(C)cc3ccccc23)nnc1N1CCCC(N)C1
InChIInChI=1S/C23H27N7O/c1-3-4-12-30-21(27-28-23(30)29-11-7-9-18(24)15-29)22(31)25-14-20-19-10-6-5-8-17(19)13-16(2)26-20/h5-6,8,10,13,18H,7,9,11-12,14-15,24H2,1-2H3,(H,25,31)
InChIKeyDQACYJHUZNCJLX-UHFFFAOYSA-N
XLogP2.02
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide (CID 11567905) is 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide is CC#CCn1c(C(=O)NCc2nc(C)cc3ccccc23)nnc1N1CCCC(N)C1.
What is the InChIKey of 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is DQACYJHUZNCJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-3-4-12-30-21(27-28-23(30)29-11-7-9-18(24)15-29)22(31)25-14-20-19-10-6-5-8-17(19)13-16(2)26-20/h5-6,8,10,13,18H,7,9,11-12,14-15,24H2,1-2H3,(H,25,31).
What are the key properties of 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide?
5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 11567905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).