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

C20H24N6O — CID 69455831

IUPAC5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN(C)CCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C20H24N6O/c1-25(2)10-4-8-21-13-15-12-19-23-24-20(27)26(19)18-11-14(6-7-16(15)18)17-5-3-9-22-17/h3,5-7,9,11-12,21-22H,4,8,10,13H2,1-2H3,(H,24,27)
InChIKeyMJRDQBBBTINMDF-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.21
Rot. Bonds7

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

5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69455831) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69455831
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN(C)CCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C20H24N6O/c1-25(2)10-4-8-21-13-15-12-19-23-24-20(27)26(19)18-11-14(6-7-16(15)18)17-5-3-9-22-17/h3,5-7,9,11-12,21-22H,4,8,10,13H2,1-2H3,(H,24,27)
InChIKeyMJRDQBBBTINMDF-UHFFFAOYSA-N
XLogP2.21
TPSA81.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.21
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-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69455831) is 5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CN(C)CCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12.
What is the InChIKey of 5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is MJRDQBBBTINMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-25(2)10-4-8-21-13-15-12-19-23-24-20(27)26(19)18-11-14(6-7-16(15)18)17-5-3-9-22-17/h3,5-7,9,11-12,21-22H,4,8,10,13H2,1-2H3,(H,24,27).
What are the key properties of 5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 364.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69455831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).