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

C43H44N4O8 — CID 158651950

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine
SMILESc1ccc2c(c1)OCC(CNCCCOc1ccc3cccnc3c1)O2.c1cnc2cc(OCCCNCC3COc4cc5c(cc4O3)OCO5)ccc2c1
InChIInChI=1S/C22H22N2O5.C21H22N2O3/c1-3-15-4-5-16(9-18(15)24-7-1)25-8-2-6-23-12-17-13-26-21-10-19-20(28-14-27-19)11-22(21)29-17;1-2-7-21-20(6-1)25-15-18(26-21)14-22-10-4-12-24-17-9-8-16-5-3-11-23-19(16)13-17/h1,3-5,7,9-11,17,23H,2,6,8,12-14H2;1-3,5-9,11,13,18,22H,4,10,12,14-15H2
InChIKeyIBQXYWMFUIZHPN-UHFFFAOYSA-N
MW744.85 g/mol
LogP6.60
Rot. Bonds14

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine (PubChem CID 158651950) has the molecular formula C43H44N4O8 and a molecular weight of 744.85 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine
PubChem CID158651950
Molecular FormulaC43H44N4O8
Molecular Weight744.85 g/mol
Exact Mass744.32
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine
SMILESc1ccc2c(c1)OCC(CNCCCOc1ccc3cccnc3c1)O2.c1cnc2cc(OCCCNCC3COc4cc5c(cc4O3)OCO5)ccc2c1
InChIInChI=1S/C22H22N2O5.C21H22N2O3/c1-3-15-4-5-16(9-18(15)24-7-1)25-8-2-6-23-12-17-13-26-21-10-19-20(28-14-27-19)11-22(21)29-17;1-2-7-21-20(6-1)25-15-18(26-21)14-22-10-4-12-24-17-9-8-16-5-3-11-23-19(16)13-17/h1,3-5,7,9-11,17,23H,2,6,8,12-14H2;1-3,5-9,11,13,18,22H,4,10,12,14-15H2
InChIKeyIBQXYWMFUIZHPN-UHFFFAOYSA-N
XLogP6.60
TPSA123.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene
CID 11614390
N'-[3,5-bis[3-(quinolin-4-ylamino)propoxy]phenyl]-N-quinolin-4-ylpropane-1,3-diamine
CID 44424243
1,2,3-Tri[3-(4-quinolinylamino)-propoxy]-benzene
CID 44424248
N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
CID 56664893
N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
CID 56675204
Thalfine
CID 3084484
Neothalfine
CID 73029966
(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
CID 86579936
N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)-4-quinolyl]propane-1,3-diamine
CID 56593656
8,17,18,30-Tetramethoxy-24-methyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8,13,16(21),17,19,27(38),28,30,33,36-tetradecaene
CID 5321918
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5,8-difluoroquinolin-4-amine
CID 56310307
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7-fluoroquinolin-4-amine
CID 60306895

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine (CID 158651950) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine is c1ccc2c(c1)OCC(CNCCCOc1ccc3cccnc3c1)O2.c1cnc2cc(OCCCNCC3COc4cc5c(cc4O3)OCO5)ccc2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine?
The InChIKey is IBQXYWMFUIZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5.C21H22N2O3/c1-3-15-4-5-16(9-18(15)24-7-1)25-8-2-6-23-12-17-13-26-21-10-19-20(28-14-27-19)11-22(21)29-17;1-2-7-21-20(6-1)25-15-18(26-21)14-22-10-4-12-24-17-9-8-16-5-3-11-23-19(16)13-17/h1,3-5,7,9-11,17,23H,2,6,8,12-14H2;1-3,5-9,11,13,18,22H,4,10,12,14-15H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine has a molecular weight of 744.85 g/mol, XLogP of 6.60, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine is sourced from PubChem (CID 158651950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).