2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone

C24H28N8O — CID 147372475

IUPAC2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
SMILESCC(C)N1CCC(n2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)nn2)CC1
InChIInChI=1S/C24H28N8O/c1-16(2)31-8-6-21(7-9-31)32-15-23(27-29-32)24(33)12-20-11-19-10-17(4-5-18(19)13-25-20)22-14-30(3)28-26-22/h4-5,10-11,13-16,21H,6-9,12H2,1-3H3
InChIKeyDJJGEFYMANODSG-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.09
Rot. Bonds6

About 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone

2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone (PubChem CID 147372475) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
PubChem CID147372475
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
SMILESCC(C)N1CCC(n2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)nn2)CC1
InChIInChI=1S/C24H28N8O/c1-16(2)31-8-6-21(7-9-31)32-15-23(27-29-32)24(33)12-20-11-19-10-17(4-5-18(19)13-25-20)22-14-30(3)28-26-22/h4-5,10-11,13-16,21H,6-9,12H2,1-3H3
InChIKeyDJJGEFYMANODSG-UHFFFAOYSA-N
XLogP3.09
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone?
The IUPAC name of 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone (CID 147372475) is 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone is CC(C)N1CCC(n2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)nn2)CC1.
What is the InChIKey of 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone?
The InChIKey is DJJGEFYMANODSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-16(2)31-8-6-21(7-9-31)32-15-23(27-29-32)24(33)12-20-11-19-10-17(4-5-18(19)13-25-20)22-14-30(3)28-26-22/h4-5,10-11,13-16,21H,6-9,12H2,1-3H3.
What are the key properties of 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone?
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone has a molecular weight of 444.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 147372475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).