3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one

C28H29N7O3 — CID 155205935

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnn3c(-c4ccc5cn[nH]c5c4)cnc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H29N7O3/c1-19(20-5-3-2-4-6-20)13-25(36)33-11-9-28(38,10-12-33)17-34-18-31-35-24(16-29-26(35)27(34)37)21-7-8-22-15-30-32-23(22)14-21/h2-8,14-16,18-19,38H,9-13,17H2,1H3,(H,30,32)/t19-/m1/s1
InChIKeyBZWUMYQBVFREJN-LJQANCHMSA-N
MW511.59 g/mol
LogP2.98
Rot. Bonds6

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155205935) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155205935
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnn3c(-c4ccc5cn[nH]c5c4)cnc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H29N7O3/c1-19(20-5-3-2-4-6-20)13-25(36)33-11-9-28(38,10-12-33)17-34-18-31-35-24(16-29-26(35)27(34)37)21-7-8-22-15-30-32-23(22)14-21/h2-8,14-16,18-19,38H,9-13,17H2,1H3,(H,30,32)/t19-/m1/s1
InChIKeyBZWUMYQBVFREJN-LJQANCHMSA-N
XLogP2.98
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one (CID 155205935) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnn3c(-c4ccc5cn[nH]c5c4)cnc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BZWUMYQBVFREJN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-19(20-5-3-2-4-6-20)13-25(36)33-11-9-28(38,10-12-33)17-34-18-31-35-24(16-29-26(35)27(34)37)21-7-8-22-15-30-32-23(22)14-21/h2-8,14-16,18-19,38H,9-13,17H2,1H3,(H,30,32)/t19-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 511.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155205935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).