7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole

C53H71N5O14 — CID 91129688

IUPAC7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole
SMILESCCC(N=[N+]=[N-])c1cc(OC)c(C)c2c1OCO2.CC[C@@H]1NCC(O)c2c(OC)c(C)c3c(c21)OCO3.CC[C@H](NCC(C)C)c1cc(OC)c(C)c2c1OCO2.COc1cc(C2CO2)c2c(c1C)OCO2
InChIInChI=1S/C16H25NO3.C14H19NO4.C12H15N3O3.C11H12O4/c1-6-13(17-8-10(2)3)12-7-14(18-5)11(4)15-16(12)20-9-19-15;1-4-8-10-11(9(16)5-15-8)12(17-3)7(2)13-14(10)19-6-18-13;1-4-9(14-15-13)8-5-10(16-3)7(2)11-12(8)18-6-17-11;1-6-8(12-2)3-7(9-4-13-9)11-10(6)14-5-15-11/h7,10,13,17H,6,8-9H2,1-5H3;8-9,15-16H,4-6H2,1-3H3;5,9H,4,6H2,1-3H3;3,9H,4-5H2,1-2H3/t13-;8-,9?;;/m00../s1
InChIKeyFJGQUVHBLLMRQK-FKZLSZIBSA-N
MW1002.17 g/mol
LogP10.55
Rot. Bonds14

About 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole

7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole (PubChem CID 91129688) has the molecular formula C53H71N5O14 and a molecular weight of 1002.17 g/mol. Its IUPAC name is 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole
PubChem CID91129688
Molecular FormulaC53H71N5O14
Molecular Weight1002.17 g/mol
Exact Mass1001.50
IUPAC Name7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole
SMILESCCC(N=[N+]=[N-])c1cc(OC)c(C)c2c1OCO2.CC[C@@H]1NCC(O)c2c(OC)c(C)c3c(c21)OCO3.CC[C@H](NCC(C)C)c1cc(OC)c(C)c2c1OCO2.COc1cc(C2CO2)c2c(c1C)OCO2
InChIInChI=1S/C16H25NO3.C14H19NO4.C12H15N3O3.C11H12O4/c1-6-13(17-8-10(2)3)12-7-14(18-5)11(4)15-16(12)20-9-19-15;1-4-8-10-11(9(16)5-15-8)12(17-3)7(2)13-14(10)19-6-18-13;1-4-9(14-15-13)8-5-10(16-3)7(2)11-12(8)18-6-17-11;1-6-8(12-2)3-7(9-4-13-9)11-10(6)14-5-15-11/h7,10,13,17H,6,8-9H2,1-5H3;8-9,15-16H,4-6H2,1-3H3;5,9H,4,6H2,1-3H3;3,9H,4-5H2,1-2H3/t13-;8-,9?;;/m00../s1
InChIKeyFJGQUVHBLLMRQK-FKZLSZIBSA-N
XLogP10.55
TPSA216.34 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.17
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine
CID 20617375
7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol
CID 159696613
(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11348861
2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine
CID 11316395
N-[1-(2,3-dimethoxyphenyl)propyl]-2-methylpropan-1-amine
CID 133148533
(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11653852
N-[1-(2,5-dimethoxyphenyl)propyl]-2-methylpropan-1-amine
CID 133148384
2-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethanol
CID 142077480
6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86205895
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)butanoate
CID 116964458
1-(2,5-dimethoxy-3,4-dimethylphenyl)-N'-ethylethane-1,2-diamine
CID 116934991
3-(2,5-dimethoxy-3,4-dimethylphenyl)-3-(methylamino)propan-1-ol
CID 116952894

Frequently Asked Questions

What is the IUPAC name of 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole?
The IUPAC name of 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole (CID 91129688) is 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole.
What is the SMILES notation for 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole?
The canonical SMILES for 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole is CCC(N=[N+]=[N-])c1cc(OC)c(C)c2c1OCO2.CC[C@@H]1NCC(O)c2c(OC)c(C)c3c(c21)OCO3.CC[C@H](NCC(C)C)c1cc(OC)c(C)c2c1OCO2.COc1cc(C2CO2)c2c(c1C)OCO2.
What is the InChIKey of 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole?
The InChIKey is FJGQUVHBLLMRQK-FKZLSZIBSA-N. The full InChI is InChI=1S/C16H25NO3.C14H19NO4.C12H15N3O3.C11H12O4/c1-6-13(17-8-10(2)3)12-7-14(18-5)11(4)15-16(12)20-9-19-15;1-4-8-10-11(9(16)5-15-8)12(17-3)7(2)13-14(10)19-6-18-13;1-4-9(14-15-13)8-5-10(16-3)7(2)11-12(8)18-6-17-11;1-6-8(12-2)3-7(9-4-13-9)11-10(6)14-5-15-11/h7,10,13,17H,6,8-9H2,1-5H3;8-9,15-16H,4-6H2,1-3H3;5,9H,4,6H2,1-3H3;3,9H,4-5H2,1-2H3/t13-;8-,9?;;/m00../s1.
What are the key properties of 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole?
7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole has a molecular weight of 1002.17 g/mol, XLogP of 10.55, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-azidopropyl)-5-methoxy-4-methyl-1,3-benzodioxole;(9S)-9-ethyl-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine;5-methoxy-4-methyl-7-(oxiran-2-yl)-1,3-benzodioxole is sourced from PubChem (CID 91129688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).