2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone

C25H29N7O — CID 158214708

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
SMILESCCCN1CCC(n2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)nn2)CC1
InChIInChI=1S/C25H29N7O/c1-3-8-31-9-6-23(7-10-31)32-17-24(28-29-32)25(33)13-22-12-20-11-18(4-5-19(20)14-26-22)21-15-27-30(2)16-21/h4-5,11-12,14-17,23H,3,6-10,13H2,1-2H3
InChIKeyCQESNPXJPRZLTO-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.70
Rot. Bonds7

About 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone (PubChem CID 158214708) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
PubChem CID158214708
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
SMILESCCCN1CCC(n2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)nn2)CC1
InChIInChI=1S/C25H29N7O/c1-3-8-31-9-6-23(7-10-31)32-17-24(28-29-32)25(33)13-22-12-20-11-18(4-5-19(20)14-26-22)21-15-27-30(2)16-21/h4-5,11-12,14-17,23H,3,6-10,13H2,1-2H3
InChIKeyCQESNPXJPRZLTO-UHFFFAOYSA-N
XLogP3.70
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone?
The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone (CID 158214708) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone is CCCN1CCC(n2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)nn2)CC1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone?
The InChIKey is CQESNPXJPRZLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-3-8-31-9-6-23(7-10-31)32-17-24(28-29-32)25(33)13-22-12-20-11-18(4-5-19(20)14-26-22)21-15-27-30(2)16-21/h4-5,11-12,14-17,23H,3,6-10,13H2,1-2H3.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone has a molecular weight of 443.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 158214708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).