4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide

C28H31N5O4 — CID 169489922

IUPAC4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)cc2)cc1
InChIInChI=1S/C28H31N5O4/c1-30(2)25(34)22-9-5-20(6-10-22)21-7-11-23(12-8-21)26(35)31-16-13-28(37,14-17-31)18-32-19-29-33-15-3-4-24(33)27(32)36/h3-12,15,29,37H,13-14,16-19H2,1-2H3
InChIKeyNCRIORNUDMFTCQ-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.48
Rot. Bonds5

About 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide

4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 169489922) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
PubChem CID169489922
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)cc2)cc1
InChIInChI=1S/C28H31N5O4/c1-30(2)25(34)22-9-5-20(6-10-22)21-7-11-23(12-8-21)26(35)31-16-13-28(37,14-17-31)18-32-19-29-33-15-3-4-24(33)27(32)36/h3-12,15,29,37H,13-14,16-19H2,1-2H3
InChIKeyNCRIORNUDMFTCQ-UHFFFAOYSA-N
XLogP2.48
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489929
3-[[4-hydroxy-1-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489932
3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489896
3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489935
3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489892
4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile
CID 169489903
3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489899
3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489894
3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489918
7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 169489883
3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-phenyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 169489999
4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
CID 171357967

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide (CID 169489922) is 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is NCRIORNUDMFTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-30(2)25(34)22-9-5-20(6-10-22)21-7-11-23(12-8-21)26(35)31-16-13-28(37,14-17-31)18-32-19-29-33-15-3-4-24(33)27(32)36/h3-12,15,29,37H,13-14,16-19H2,1-2H3.
What are the key properties of 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide?
4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 501.59 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 169489922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).