3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C23H30N4O3 — CID 169489961

IUPAC3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc2n1NCN(CC1(O)CCN(C(=O)C(C)Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C23H30N4O3/c1-17(14-19-6-4-3-5-7-19)21(28)25-12-10-23(30,11-13-25)15-26-16-24-27-18(2)8-9-20(27)22(26)29/h3-9,17,24,30H,10-16H2,1-2H3
InChIKeyDEHXCFGNKJKJIE-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.99
Rot. Bonds5

About 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489961) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489961
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc2n1NCN(CC1(O)CCN(C(=O)C(C)Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C23H30N4O3/c1-17(14-19-6-4-3-5-7-19)21(28)25-12-10-23(30,11-13-25)15-26-16-24-27-18(2)8-9-20(27)22(26)29/h3-9,17,24,30H,10-16H2,1-2H3
InChIKeyDEHXCFGNKJKJIE-UHFFFAOYSA-N
XLogP1.99
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489961) is 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccc2n1NCN(CC1(O)CCN(C(=O)C(C)Cc3ccccc3)CC1)C2=O.
What is the InChIKey of 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DEHXCFGNKJKJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17(14-19-6-4-3-5-7-19)21(28)25-12-10-23(30,11-13-25)15-26-16-24-27-18(2)8-9-20(27)22(26)29/h3-9,17,24,30H,10-16H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 410.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-7-methyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).