7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one

C30H33N5O4 — CID 155206101

IUPAC7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnn3c(-c4ccc5c(c4)CC(O)C5)cnc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C30H33N5O4/c1-20(21-5-3-2-4-6-21)13-27(37)33-11-9-30(39,10-12-33)18-34-19-32-35-26(17-31-28(35)29(34)38)23-8-7-22-15-25(36)16-24(22)14-23/h2-8,14,17,19-20,25,36,39H,9-13,15-16,18H2,1H3/t20-,25?/m1/s1
InChIKeyLDRKMSKSMOGKNK-VGOKPJQXSA-N
MW527.63 g/mol
LogP2.56
Rot. Bonds6

About 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one

7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155206101) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155206101
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnn3c(-c4ccc5c(c4)CC(O)C5)cnc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C30H33N5O4/c1-20(21-5-3-2-4-6-21)13-27(37)33-11-9-30(39,10-12-33)18-34-19-32-35-26(17-31-28(35)29(34)38)23-8-7-22-15-25(36)16-24(22)14-23/h2-8,14,17,19-20,25,36,39H,9-13,15-16,18H2,1H3/t20-,25?/m1/s1
InChIKeyLDRKMSKSMOGKNK-VGOKPJQXSA-N
XLogP2.56
TPSA112.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one (CID 155206101) is 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnn3c(-c4ccc5c(c4)CC(O)C5)cnc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LDRKMSKSMOGKNK-VGOKPJQXSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20(21-5-3-2-4-6-21)13-27(37)33-11-9-30(39,10-12-33)18-34-19-32-35-26(17-31-28(35)29(34)38)23-8-7-22-15-25(36)16-24(22)14-23/h2-8,14,17,19-20,25,36,39H,9-13,15-16,18H2,1H3/t20-,25?/m1/s1.
What are the key properties of 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 527.63 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155206101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).