4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide

C26H25N5O4 — CID 121435273

IUPAC4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIInChI=1S/C26H25N5O4/c27-23(32)19-8-6-18(7-9-19)20-3-1-4-21(15-20)24(33)29-13-10-26(35,11-14-29)16-30-17-28-31-12-2-5-22(31)25(30)34/h1-9,12,15,17,35H,10-11,13-14,16H2,(H2,27,32)
InChIKeyCXXIVOOWKXPHHO-UHFFFAOYSA-N
MW471.52 g/mol
LogP1.93
Rot. Bonds5

About 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide

4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide (PubChem CID 121435273) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide
PubChem CID121435273
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIInChI=1S/C26H25N5O4/c27-23(32)19-8-6-18(7-9-19)20-3-1-4-21(15-20)24(33)29-13-10-26(35,11-14-29)16-30-17-28-31-12-2-5-22(31)25(30)34/h1-9,12,15,17,35H,10-11,13-14,16H2,(H2,27,32)
InChIKeyCXXIVOOWKXPHHO-UHFFFAOYSA-N
XLogP1.93
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 9872853
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
3-((1-(2'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489913
3-((1-(3'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489914
N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-(3-hydroxypropyl)-4-methylbenzamide
CID 44414850
N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 44414851
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-[(3,5-Dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435254
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
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
CID 121435261

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide (CID 121435273) is 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide is NC(=O)c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1.
What is the InChIKey of 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide?
The InChIKey is CXXIVOOWKXPHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c27-23(32)19-8-6-18(7-9-19)20-3-1-4-21(15-20)24(33)29-13-10-26(35,11-14-29)16-30-17-28-31-12-2-5-22(31)25(30)34/h1-9,12,15,17,35H,10-11,13-14,16H2,(H2,27,32).
What are the key properties of 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide?
4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide has a molecular weight of 471.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 121435273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).