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

C29H29N5O3 — CID 169489929

IUPAC3-[[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
SMILESCc1ccc2cc(-c3ccc(C(=O)N4CCC(O)(CN5CNn6cccc6C5=O)CC4)cc3)ccc2n1
InChIInChI=1S/C29H29N5O3/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/h2-11,14,17,30,37H,12-13,15-16,18-19H2,1H3
InChIKeyKQROXGDRQBFNLV-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.64
Rot. Bonds4

About 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

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 (PubChem CID 169489929) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID169489929
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name3-[[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
SMILESCc1ccc2cc(-c3ccc(C(=O)N4CCC(O)(CN5CNn6cccc6C5=O)CC4)cc3)ccc2n1
InChIInChI=1S/C29H29N5O3/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/h2-11,14,17,30,37H,12-13,15-16,18-19H2,1H3
InChIKeyKQROXGDRQBFNLV-UHFFFAOYSA-N
XLogP3.64
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[[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
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-(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-[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-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-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-phenyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 169489999
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-[[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
[3-(hydroxymethyl)morpholin-4-yl]-[4-(2-methylquinolin-6-yl)phenyl]methanone
CID 118781048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KQROXGDRQBFNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/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/h2-11,14,17,30,37H,12-13,15-16,18-19H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 495.58 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).