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

C23H30N6OS — CID 10252598

IUPAC5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCc1cc(-c2ccc3c(CN(C)CCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C23H30N6OS/c1-24-13-19-10-18(15-31-19)16-6-7-20-17(14-28(4)9-5-8-27(2)3)12-22-25-26-23(30)29(22)21(20)11-16/h6-7,10-12,15,24H,5,8-9,13-14H2,1-4H3,(H,26,30)
InChIKeyUTPGTYXAUVQJIA-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.01
Rot. Bonds9

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

5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 10252598) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID10252598
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCc1cc(-c2ccc3c(CN(C)CCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C23H30N6OS/c1-24-13-19-10-18(15-31-19)16-6-7-20-17(14-28(4)9-5-8-27(2)3)12-22-25-26-23(30)29(22)21(20)11-16/h6-7,10-12,15,24H,5,8-9,13-14H2,1-4H3,(H,26,30)
InChIKeyUTPGTYXAUVQJIA-UHFFFAOYSA-N
XLogP3.01
TPSA68.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)propyl-methylamino]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)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 10252598) is 5-[[3-(dimethylamino)propyl-methylamino]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)propyl-methylamino]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)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CNCc1cc(-c2ccc3c(CN(C)CCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1.
What is the InChIKey of 5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is UTPGTYXAUVQJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-24-13-19-10-18(15-31-19)16-6-7-20-17(14-28(4)9-5-8-27(2)3)12-22-25-26-23(30)29(22)21(20)11-16/h6-7,10-12,15,24H,5,8-9,13-14H2,1-4H3,(H,26,30).
What are the key properties of 5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 438.60 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)propyl-methylamino]methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 10252598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).