3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol

C18H18N2O3S — CID 42398192

IUPAC3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol
SMILESOCCCNCc1cc2cc3c(cc2nc1-c1ccsc1)OCO3
InChIInChI=1S/C18H18N2O3S/c21-4-1-3-19-9-14-6-13-7-16-17(23-11-22-16)8-15(13)20-18(14)12-2-5-24-10-12/h2,5-8,10,19,21H,1,3-4,9,11H2
InChIKeyITXLYIURLGIICP-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.16
Rot. Bonds6

About 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol

3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol (PubChem CID 42398192) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol
PubChem CID42398192
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol
SMILESOCCCNCc1cc2cc3c(cc2nc1-c1ccsc1)OCO3
InChIInChI=1S/C18H18N2O3S/c21-4-1-3-19-9-14-6-13-7-16-17(23-11-22-16)8-15(13)20-18(14)12-2-5-24-10-12/h2,5-8,10,19,21H,1,3-4,9,11H2
InChIKeyITXLYIURLGIICP-UHFFFAOYSA-N
XLogP3.16
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol with MolForge

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Related Compounds

1-(2-fluorophenyl)-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]methanamine
CID 42480618
2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine
CID 45235335
N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1-thiophen-2-ylmethanamine
CID 26336142
N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine
CID 26337971
N-[(2-thiophen-3-yl-1,8-naphthyridin-3-yl)methyl]ethanamine
CID 143938589
N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide
CID 6502069
N-[(7-fluoro-2-thiophen-3-ylquinolin-3-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 31016911
2-(cyclohexen-1-yl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine
CID 26347940
8-methyl-6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
CID 71891221
N-[(7-fluoro-2-thiophen-3-ylquinolin-3-yl)methyl]cyclopropanamine
CID 25292365
1-[[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 56856883
N-[(7-fluoro-2-thiophen-3-ylquinolin-3-yl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 29085678

Frequently Asked Questions

What is the IUPAC name of 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol (CID 42398192) is 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol is OCCCNCc1cc2cc3c(cc2nc1-c1ccsc1)OCO3.
What is the InChIKey of 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol?
The InChIKey is ITXLYIURLGIICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-4-1-3-19-9-14-6-13-7-16-17(23-11-22-16)8-15(13)20-18(14)12-2-5-24-10-12/h2,5-8,10,19,21H,1,3-4,9,11H2.
What are the key properties of 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol?
3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol has a molecular weight of 342.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol is sourced from PubChem (CID 42398192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).