N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

C65H68N6O13 — CID 158839107

IUPACN-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCOc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.Oc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.c1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)c2cccnc2c1
InChIInChI=1S/C22H22N2O5.C22H24N2O4.C21H22N2O4/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;1-25-17-7-8-21-22(13-17)28-19(15-27-21)14-23-9-3-11-26-18-6-5-16-4-2-10-24-20(16)12-18;24-16-5-7-20-21(11-16)27-18(14-26-20)13-22-8-2-10-25-17-6-4-15-3-1-9-23-19(15)12-17/h1-2,4-6,8,10-11,15,23H,3,7,9,12-14H2;2,4-8,10,12-13,19,23H,3,9,11,14-15H2,1H3;1,3-7,9,11-12,18,22,24H,2,8,10,13-14H2
InChIKeyIXZXSQNOQDVSSL-UHFFFAOYSA-N
MW1141.29 g/mol
LogP9.74
Rot. Bonds22

About N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 158839107) has the molecular formula C65H68N6O13 and a molecular weight of 1141.29 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;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID158839107
Molecular FormulaC65H68N6O13
Molecular Weight1141.29 g/mol
Exact Mass1140.48
IUPAC NameN-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCOc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.Oc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.c1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)c2cccnc2c1
InChIInChI=1S/C22H22N2O5.C22H24N2O4.C21H22N2O4/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;1-25-17-7-8-21-22(13-17)28-19(15-27-21)14-23-9-3-11-26-18-6-5-16-4-2-10-24-20(16)12-18;24-16-5-7-20-21(11-16)27-18(14-26-20)13-22-8-2-10-25-17-6-4-15-3-1-9-23-19(15)12-17/h1-2,4-6,8,10-11,15,23H,3,7,9,12-14H2;2,4-8,10,12-13,19,23H,3,9,11,14-15H2,1H3;1,3-7,9,11-12,18,22,24H,2,8,10,13-14H2
InChIKeyIXZXSQNOQDVSSL-UHFFFAOYSA-N
XLogP9.74
TPSA205.75 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.29
LogP ≤ 59.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)-4-quinolyl]propane-1,3-diamine
CID 56593656
N-[3-(Quinolin-7-yloxy)propyl]-2,3-dihydro-6,7-methylenedioxy-1,4-benzodioxin-2-methanamine
CID 9930518
N-[3-(Quinolin-7-yloxy)propyl]-2,3-dihydro-7-hydroxy-1,4-benzodioxin-2-methanamine
CID 9969148
N-[3-(Quinolin-7-yloxy)propyl]-2,3-dihydro-7-methoxy-1,4-benzodioxin-2-methanamine
CID 10110309
N-[3-(Quinolin-5-yloxy)propyl]-2,3-dihydro-6,7-methylenedioxy-1,4-benzodioxin-2-methanamine
CID 19745013
N-[3-(Quinolin-7-yloxy)propyl]-2,3-dihydro-7-methoxy-1,4-benzodioxin-2-methanamine dihydrochloride monohydrate
CID 19745015
4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol
CID 57153336
4-(1,3-Benzodioxol-4-ylamino)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinoline-3-carbonitrile;dihydrochloride
CID 69998572
4-(1,3-Benzodioxol-4-ylamino)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinoline-3-carbonitrile
CID 69998573
6-(1,3-Benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol
CID 70902265
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;dihydrochloride
CID 140367226
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-quinolin-7-yloxyethanamine
CID 142188251

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;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
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;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (CID 158839107) is N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.
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;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
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;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is COc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.Oc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.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;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is IXZXSQNOQDVSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5.C22H24N2O4.C21H22N2O4/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;1-25-17-7-8-21-22(13-17)28-19(15-27-21)14-23-9-3-11-26-18-6-5-16-4-2-10-24-20(16)12-18;24-16-5-7-20-21(11-16)27-18(14-26-20)13-22-8-2-10-25-17-6-4-15-3-1-9-23-19(15)12-17/h1-2,4-6,8,10-11,15,23H,3,7,9,12-14H2;2,4-8,10,12-13,19,23H,3,9,11,14-15H2,1H3;1,3-7,9,11-12,18,22,24H,2,8,10,13-14H2.
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-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 1141.29 g/mol, XLogP of 9.74, 22 rotatable bonds, 4 hydrogen bond donors, and 19 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;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 158839107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).