3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide

C20H24INO2 — CID 173421024

IUPAC3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide
SMILESCOC1=CC(C)CC2=C1C1=C(OC)NCC3=C1C(=CC2)C=CC3.I
InChIInChI=1S/C20H23NO2.HI/c1-12-9-14-8-7-13-5-4-6-15-11-21-20(23-3)19(17(13)15)18(14)16(10-12)22-2;/h4-5,7,10,12,21H,6,8-9,11H2,1-3H3;1H
InChIKeyMQGXLQPOVMTXSC-UHFFFAOYSA-N
MW437.32 g/mol
LogP4.52
Rot. Bonds2

About 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide

3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide (PubChem CID 173421024) has the molecular formula C20H24INO2 and a molecular weight of 437.32 g/mol. Its IUPAC name is 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide.

Molecular Properties

Compound Name3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide
PubChem CID173421024
Molecular FormulaC20H24INO2
Molecular Weight437.32 g/mol
Exact Mass437.09
IUPAC Name3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide
SMILESCOC1=CC(C)CC2=C1C1=C(OC)NCC3=C1C(=CC2)C=CC3.I
InChIInChI=1S/C20H23NO2.HI/c1-12-9-14-8-7-13-5-4-6-15-11-21-20(23-3)19(17(13)15)18(14)16(10-12)22-2;/h4-5,7,10,12,21H,6,8-9,11H2,1-3H3;1H
InChIKeyMQGXLQPOVMTXSC-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide?
The IUPAC name of 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide (CID 173421024) is 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide.
What is the SMILES notation for 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide?
The canonical SMILES for 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide is COC1=CC(C)CC2=C1C1=C(OC)NCC3=C1C(=CC2)C=CC3.I.
What is the InChIKey of 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide?
The InChIKey is MQGXLQPOVMTXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.HI/c1-12-9-14-8-7-13-5-4-6-15-11-21-20(23-3)19(17(13)15)18(14)16(10-12)22-2;/h4-5,7,10,12,21H,6,8-9,11H2,1-3H3;1H.
What are the key properties of 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide?
3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide is sourced from PubChem (CID 173421024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).