N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine

C22H22N2O5 — CID 19745013

IUPACN-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine
SMILESc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)c2cccnc2c1
InChIInChI=1S/C22H22N2O5/c1-5-17-16(4-2-8-24-17)18(6-1)25-9-3-7-23-12-15-13-26-21-10-19-20(28-14-27-19)11-22(21)29-15/h1-2,4-6,8,10-11,15,23H,3,7,9,12-14H2
InChIKeyBQONHMFVDOTWQJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.16
Rot. Bonds7

About N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine

N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine (PubChem CID 19745013) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine
PubChem CID19745013
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine
SMILESc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)c2cccnc2c1
InChIInChI=1S/C22H22N2O5/c1-5-17-16(4-2-8-24-17)18(6-1)25-9-3-7-23-12-15-13-26-21-10-19-20(28-14-27-19)11-22(21)29-15/h1-2,4-6,8,10-11,15,23H,3,7,9,12-14H2
InChIKeyBQONHMFVDOTWQJ-UHFFFAOYSA-N
XLogP3.16
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine?
The IUPAC name of N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine (CID 19745013) is N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine.
What is the SMILES notation for N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine?
The canonical SMILES for N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine is c1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)c2cccnc2c1.
What is the InChIKey of N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine?
The InChIKey is BQONHMFVDOTWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-5-17-16(4-2-8-24-17)18(6-1)25-9-3-7-23-12-15-13-26-21-10-19-20(28-14-27-19)11-22(21)29-15/h1-2,4-6,8,10-11,15,23H,3,7,9,12-14H2.
What are the key properties of N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine?
N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine has a molecular weight of 394.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine is sourced from PubChem (CID 19745013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).