6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H25ClN4O3 — CID 121435329

IUPAC6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnn3cc(Cl)cc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H25ClN4O3/c1-16(17-5-3-2-4-6-17)11-20(28)25-9-7-22(30,8-10-25)14-26-15-24-27-13-18(23)12-19(27)21(26)29/h2-6,12-13,15-16,30H,7-11,14H2,1H3
InChIKeyDMJFXXMZQCXCPL-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.70
Rot. Bonds5

About 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435329) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435329
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnn3cc(Cl)cc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H25ClN4O3/c1-16(17-5-3-2-4-6-17)11-20(28)25-9-7-22(30,8-10-25)14-26-15-24-27-13-18(23)12-19(27)21(26)29/h2-6,12-13,15-16,30H,7-11,14H2,1H3
InChIKeyDMJFXXMZQCXCPL-UHFFFAOYSA-N
XLogP2.70
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435329) is 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(CC(=O)N1CCC(O)(Cn2cnn3cc(Cl)cc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DMJFXXMZQCXCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-16(17-5-3-2-4-6-17)11-20(28)25-9-7-22(30,8-10-25)14-26-15-24-27-13-18(23)12-19(27)21(26)29/h2-6,12-13,15-16,30H,7-11,14H2,1H3.
What are the key properties of 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 428.92 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).