N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

C18H18N6O2 — CID 69454819

IUPACN-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESCNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C18H18N6O2/c1-19-7-8-21-17(25)13-10-16-22-23-18(26)24(16)15-9-11(4-5-12(13)15)14-3-2-6-20-14/h2-6,9-10,19-20H,7-8H2,1H3,(H,21,25)(H,23,26)
InChIKeyPAFCKMHJISYZPS-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.12
Rot. Bonds5

About N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (PubChem CID 69454819) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
PubChem CID69454819
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC NameN-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESCNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C18H18N6O2/c1-19-7-8-21-17(25)13-10-16-22-23-18(26)24(16)15-9-11(4-5-12(13)15)14-3-2-6-20-14/h2-6,9-10,19-20H,7-8H2,1H3,(H,21,25)(H,23,26)
InChIKeyPAFCKMHJISYZPS-UHFFFAOYSA-N
XLogP1.12
TPSA107.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.12
H-Bond Donors ≤ 54
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-(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-(1H-pyrrol-3-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865546
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
5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454833
5-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69455555
5-[[3-(dimethylamino)propylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69455831
5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69455885
N-[2-(dimethylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
CID 69456085

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The IUPAC name of N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (CID 69454819) is N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is CNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12.
What is the InChIKey of N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The InChIKey is PAFCKMHJISYZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-19-7-8-21-17(25)13-10-16-22-23-18(26)24(16)15-9-11(4-5-12(13)15)14-3-2-6-20-14/h2-6,9-10,19-20H,7-8H2,1H3,(H,21,25)(H,23,26).
What are the key properties of N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 69454819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).