5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C19H22N6O — CID 69454833

IUPAC5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN(C)CCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C19H22N6O/c1-24(2)9-8-20-12-14-11-18-22-23-19(26)25(18)17-10-13(5-6-15(14)17)16-4-3-7-21-16/h3-7,10-11,20-21H,8-9,12H2,1-2H3,(H,23,26)
InChIKeyDIIHJOQKVFMGIF-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.82
Rot. Bonds6

About 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69454833) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69454833
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN(C)CCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C19H22N6O/c1-24(2)9-8-20-12-14-11-18-22-23-19(26)25(18)17-10-13(5-6-15(14)17)16-4-3-7-21-16/h3-7,10-11,20-21H,8-9,12H2,1-2H3,(H,23,26)
InChIKeyDIIHJOQKVFMGIF-UHFFFAOYSA-N
XLogP1.82
TPSA81.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-8-(1h-Pyrrol-2-Yl)[1,2,4]triazolo[4,3-A]quinolin-1(2h)-One
CID 46934729
5-Methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
CID 10333656
5-(Hydroxymethyl)-8-(1h-Pyrrol-2-Yl)-2h-[1,2,4]triazolo[4,3-A]quinolin-1-One
CID 57345538
5-(aminomethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 9993745
5-amino-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 10355488
5-methyl-8-(pyridin-3-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865496
5-methyl-8-(1H-pyrrol-3-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865546
8-(1H-imidazol-4-yl)-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865547
5-[[(2-Hydroxyethyl)amino]methyl]-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 69453726
5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454072
5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454772
N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
CID 69454819

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69454833) is 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CN(C)CCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12.
What is the InChIKey of 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is DIIHJOQKVFMGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-24(2)9-8-20-12-14-11-18-22-23-19(26)25(18)17-10-13(5-6-15(14)17)16-4-3-7-21-16/h3-7,10-11,20-21H,8-9,12H2,1-2H3,(H,23,26).
What are the key properties of 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 350.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69454833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).