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

C20H22N6O — CID 69454072

IUPAC5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN1CCN(Cc2cc3n[nH]c(=O)n3c3cc(-c4ccc[nH]4)ccc23)CC1
InChIInChI=1S/C20H22N6O/c1-24-7-9-25(10-8-24)13-15-12-19-22-23-20(27)26(19)18-11-14(4-5-16(15)18)17-3-2-6-21-17/h2-6,11-12,21H,7-10,13H2,1H3,(H,23,27)
InChIKeyUKKBPYOECSCZQB-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.92
Rot. Bonds3

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

5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69454072) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69454072
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN1CCN(Cc2cc3n[nH]c(=O)n3c3cc(-c4ccc[nH]4)ccc23)CC1
InChIInChI=1S/C20H22N6O/c1-24-7-9-25(10-8-24)13-15-12-19-22-23-20(27)26(19)18-11-14(4-5-16(15)18)17-3-2-6-21-17/h2-6,11-12,21H,7-10,13H2,1H3,(H,23,27)
InChIKeyUKKBPYOECSCZQB-UHFFFAOYSA-N
XLogP1.92
TPSA72.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(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
5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454833

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69454072) is 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CN1CCN(Cc2cc3n[nH]c(=O)n3c3cc(-c4ccc[nH]4)ccc23)CC1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is UKKBPYOECSCZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-24-7-9-25(10-8-24)13-15-12-19-22-23-20(27)26(19)18-11-14(4-5-16(15)18)17-3-2-6-21-17/h2-6,11-12,21H,7-10,13H2,1H3,(H,23,27).
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 362.44 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69454072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).