1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine

C20H18N2O5 — CID 142188256

IUPAC1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine
SMILESc1cnc2cc(OCNCC3COc4cc5c(cc4O3)OCO5)ccc2c1
InChIInChI=1S/C20H18N2O5/c1-2-13-3-4-14(6-16(13)22-5-1)24-11-21-9-15-10-23-19-7-17-18(26-12-25-17)8-20(19)27-15/h1-8,15,21H,9-12H2
InChIKeyKOYLQGVEUXPCGY-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.73
Rot. Bonds5

About 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine

1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine (PubChem CID 142188256) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine.

Molecular Properties

Compound Name1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine
PubChem CID142188256
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine
SMILESc1cnc2cc(OCNCC3COc4cc5c(cc4O3)OCO5)ccc2c1
InChIInChI=1S/C20H18N2O5/c1-2-13-3-4-14(6-16(13)22-5-1)24-11-21-9-15-10-23-19-7-17-18(26-12-25-17)8-20(19)27-15/h1-8,15,21H,9-12H2
InChIKeyKOYLQGVEUXPCGY-UHFFFAOYSA-N
XLogP2.73
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6,7-Dimethoxy-4-(3,4-dimethoxyphenoxy)quinoline
CID 9927943
3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-indole
CID 9929572
(S)-1-[(3S,4R)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-3-(1H-indol-4-yloxy)-propan-2-ol
CID 15389644
oxalic acid;2-[(3-quinolin-7-yloxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 44355761
(2S,3R,4S,5S,6R)-2-(3-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11385553
[4-(6,7-Dimethoxy-quinolin-4-yloxy)-phenyl]-(4-methoxy-phenyl)-amine
CID 23022619
(R)-1-[(3S,4R)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-3-(1H-indol-4-yloxy)-propan-2-ol
CID 44343055
1-{6-[(3R,4S)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-hexylamino}-3-(1H-indol-4-yloxy)-propan-2-ol
CID 44342812
7-methoxy-N-(3,4,5-trimethoxyphenyl)quinolin-4-amine
CID 50877923
N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
CID 56657922
N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine
CID 56661450
N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
CID 56664893

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine?
The IUPAC name of 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine (CID 142188256) is 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine.
What is the SMILES notation for 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine?
The canonical SMILES for 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine is c1cnc2cc(OCNCC3COc4cc5c(cc4O3)OCO5)ccc2c1.
What is the InChIKey of 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine?
The InChIKey is KOYLQGVEUXPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-2-13-3-4-14(6-16(13)22-5-1)24-11-21-9-15-10-23-19-7-17-18(26-12-25-17)8-20(19)27-15/h1-8,15,21H,9-12H2.
What are the key properties of 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine?
1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine has a molecular weight of 366.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl)-N-(quinolin-7-yloxymethyl)methanamine is sourced from PubChem (CID 142188256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).