5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene

C41H46N2O8 — CID 162981292

IUPAC5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC)c(OC)c1Oc1cc3cc4c5c(cc(OC)c(OC)c5c3cc1OC)CCN4C)N(C)CC2
InChIInChI=1S/C41H46N2O8/c1-42-14-12-23-18-32(45-4)33(46-5)21-27(23)29(42)16-25-10-11-31(44-3)41(50-9)39(25)51-35-20-26-17-30-37-24(13-15-43(30)2)19-36(48-7)40(49-8)38(37)28(26)22-34(35)47-6/h10-11,17-22,29H,12-16H2,1-9H3
InChIKeyVGZPFOJMIVQNHK-UHFFFAOYSA-N
MW694.83 g/mol
LogP7.61
Rot. Bonds11

About 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene

5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene (PubChem CID 162981292) has the molecular formula C41H46N2O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene.

Molecular Properties

Compound Name5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
PubChem CID162981292
Molecular FormulaC41H46N2O8
Molecular Weight694.83 g/mol
Exact Mass694.33
IUPAC Name5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC)c(OC)c1Oc1cc3cc4c5c(cc(OC)c(OC)c5c3cc1OC)CCN4C)N(C)CC2
InChIInChI=1S/C41H46N2O8/c1-42-14-12-23-18-32(45-4)33(46-5)21-27(23)29(42)16-25-10-11-31(44-3)41(50-9)39(25)51-35-20-26-17-30-37-24(13-15-43(30)2)19-36(48-7)40(49-8)38(37)28(26)22-34(35)47-6/h10-11,17-22,29H,12-16H2,1-9H3
InChIKeyVGZPFOJMIVQNHK-UHFFFAOYSA-N
XLogP7.61
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene with MolForge

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Related Compounds

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Metocurine
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Phaeanthine
CID 73664
5,6-Dihydro-1,2-dimethoxy-6-methyl-4H-dibenzo(de,g)quinoline
CID 821347
Isosinomenine A
CID 5422
Isotrilobine
CID 12310578
Thalicarpine
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(4aR,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-9,21,22,26-tetramethoxy-4,17-dimethyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline
CID 100231
Dehydroglaucine
CID 398788
1-Isotetrandrine
CID 5351212

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene?
The IUPAC name of 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene (CID 162981292) is 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene.
What is the SMILES notation for 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene?
The canonical SMILES for 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene is COc1cc2c(cc1OC)C(Cc1ccc(OC)c(OC)c1Oc1cc3cc4c5c(cc(OC)c(OC)c5c3cc1OC)CCN4C)N(C)CC2.
What is the InChIKey of 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene?
The InChIKey is VGZPFOJMIVQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O8/c1-42-14-12-23-18-32(45-4)33(46-5)21-27(23)29(42)16-25-10-11-31(44-3)41(50-9)39(25)51-35-20-26-17-30-37-24(13-15-43(30)2)19-36(48-7)40(49-8)38(37)28(26)22-34(35)47-6/h10-11,17-22,29H,12-16H2,1-9H3.
What are the key properties of 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene?
5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene has a molecular weight of 694.83 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene is sourced from PubChem (CID 162981292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).