7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride

C36H54ClN3O8 — CID 70361955

IUPAC7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride
SMILESCCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O.CNC(C)CC1CCCCC1.Cl
InChIInChI=1S/C26H32N2O8.C10H21N.ClH/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14;1-9(11-2)8-10-6-4-3-5-7-10;/h11,19,21H,6-10,12,27H2,1-5H3;9-11H,3-8H2,1-2H3;1H
InChIKeyJRLBQRYQOIRQCW-UHFFFAOYSA-N
MW692.29 g/mol
LogP6.63
Rot. Bonds11

About 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride

7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride (PubChem CID 70361955) has the molecular formula C36H54ClN3O8 and a molecular weight of 692.29 g/mol. Its IUPAC name is 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride
PubChem CID70361955
Molecular FormulaC36H54ClN3O8
Molecular Weight692.29 g/mol
Exact Mass691.36
IUPAC Name7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride
SMILESCCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O.CNC(C)CC1CCCCC1.Cl
InChIInChI=1S/C26H32N2O8.C10H21N.ClH/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14;1-9(11-2)8-10-6-4-3-5-7-10;/h11,19,21H,6-10,12,27H2,1-5H3;9-11H,3-8H2,1-2H3;1H
InChIKeyJRLBQRYQOIRQCW-UHFFFAOYSA-N
XLogP6.63
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.29
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride (CID 70361955) is 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride is CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O.CNC(C)CC1CCCCC1.Cl.
What is the InChIKey of 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride?
The InChIKey is JRLBQRYQOIRQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O8.C10H21N.ClH/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14;1-9(11-2)8-10-6-4-3-5-7-10;/h11,19,21H,6-10,12,27H2,1-5H3;9-11H,3-8H2,1-2H3;1H.
What are the key properties of 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride?
7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride has a molecular weight of 692.29 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 70361955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).