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

C29H27N5O3 — CID 121435255

IUPAC3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc2cc(-c3ccc(C(=O)N4CCC(O)(Cn5cnn6cccc6c5=O)CC4)cc3)ccc2n1
InChIInChI=1S/C29H27N5O3/c1-20-4-5-24-17-23(10-11-25(24)31-20)21-6-8-22(9-7-21)27(35)32-15-12-29(37,13-16-32)18-33-19-30-34-14-2-3-26(34)28(33)36/h2-11,14,17,19,37H,12-13,15-16,18H2,1H3
InChIKeyRXKLGSVJJGAJHH-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.69
Rot. Bonds4

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

3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435255) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435255
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc2cc(-c3ccc(C(=O)N4CCC(O)(Cn5cnn6cccc6c5=O)CC4)cc3)ccc2n1
InChIInChI=1S/C29H27N5O3/c1-20-4-5-24-17-23(10-11-25(24)31-20)21-6-8-22(9-7-21)27(35)32-15-12-29(37,13-16-32)18-33-19-30-34-14-2-3-26(34)28(33)36/h2-11,14,17,19,37H,12-13,15-16,18H2,1H3
InChIKeyRXKLGSVJJGAJHH-UHFFFAOYSA-N
XLogP3.69
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1-Hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindol-5-yl)phenyl]methanone
CID 86272688
[4-(1-Hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-quinolin-3-ylphenyl)methanone
CID 86273160
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435237
3-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145962161
[8-[2-(2-Hydroxy-2-methylpropyl)indazol-5-yl]-1,6-naphthyridin-2-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660752
[8-[1-(2-Hydroxy-2-methylpropyl)indazol-5-yl]-1,6-naphthyridin-2-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660820
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435228
3-[[1-[3-(4-Chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435229
3-[[1-(4-Benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435270
N-(4'-(4-hydroxy-4-((4-oxopyrrolo[2,1-f][1,2,4]triazin-3 (4H)-yl)methyl)piperidine-1-carbonyl)-[1, 1'-biphenyl]-2-yl)methacrylamide
CID 121435271
4-[3-[4-Hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide
CID 121435273
3-[[4-Hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435281

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435255) is 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccc2cc(-c3ccc(C(=O)N4CCC(O)(Cn5cnn6cccc6c5=O)CC4)cc3)ccc2n1.
What is the InChIKey of 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RXKLGSVJJGAJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-20-4-5-24-17-23(10-11-25(24)31-20)21-6-8-22(9-7-21)27(35)32-15-12-29(37,13-16-32)18-33-19-30-34-14-2-3-26(34)28(33)36/h2-11,14,17,19,37H,12-13,15-16,18H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 493.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).