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

C22H28N6OS — CID 10025393

IUPAC5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCc1cc(-c2ccc3c(CNCCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C22H28N6OS/c1-23-13-18-9-17(14-30-18)15-5-6-19-16(12-24-7-4-8-27(2)3)11-21-25-26-22(29)28(21)20(19)10-15/h5-6,9-11,14,23-24H,4,7-8,12-13H2,1-3H3,(H,26,29)
InChIKeyIZAPNCBPZJMLBI-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.66
Rot. Bonds9

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

5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 10025393) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID10025393
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCc1cc(-c2ccc3c(CNCCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C22H28N6OS/c1-23-13-18-9-17(14-30-18)15-5-6-19-16(12-24-7-4-8-27(2)3)11-21-25-26-22(29)28(21)20(19)10-15/h5-6,9-11,14,23-24H,4,7-8,12-13H2,1-3H3,(H,26,29)
InChIKeyIZAPNCBPZJMLBI-UHFFFAOYSA-N
XLogP2.66
TPSA77.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 10025393) is 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CNCc1cc(-c2ccc3c(CNCCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1.
What is the InChIKey of 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is IZAPNCBPZJMLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-23-13-18-9-17(14-30-18)15-5-6-19-16(12-24-7-4-8-27(2)3)11-21-25-26-22(29)28(21)20(19)10-15/h5-6,9-11,14,23-24H,4,7-8,12-13H2,1-3H3,(H,26,29).
What are the key properties of 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 424.57 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)propylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 10025393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).