(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone

C21H24N6O2 — CID 156533149

IUPAC(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
SMILESCc1cc2nnc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)c(C)n2n1
InChIInChI=1S/C21H24N6O2/c1-13-9-18-23-24-19(14(2)27(18)25-13)20(29)26-8-7-21(17(28)12-26)10-15-5-3-4-6-16(15)11-22-21/h3-6,9,17,22,28H,7-8,10-12H2,1-2H3/t17-,21+/m1/s1
InChIKeyKYLRHIVBGSMLTH-UTKZUKDTSA-N
MW392.46 g/mol
LogP1.03
Rot. Bonds1

About (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone

(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone (PubChem CID 156533149) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
PubChem CID156533149
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
SMILESCc1cc2nnc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)c(C)n2n1
InChIInChI=1S/C21H24N6O2/c1-13-9-18-23-24-19(14(2)27(18)25-13)20(29)26-8-7-21(17(28)12-26)10-15-5-3-4-6-16(15)11-22-21/h3-6,9,17,22,28H,7-8,10-12H2,1-2H3/t17-,21+/m1/s1
InChIKeyKYLRHIVBGSMLTH-UTKZUKDTSA-N
XLogP1.03
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone (CID 156533149) is (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone is Cc1cc2nnc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)c(C)n2n1.
What is the InChIKey of (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is KYLRHIVBGSMLTH-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-13-9-18-23-24-19(14(2)27(18)25-13)20(29)26-8-7-21(17(28)12-26)10-15-5-3-4-6-16(15)11-22-21/h3-6,9,17,22,28H,7-8,10-12H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 392.46 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 156533149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).