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

C20H25NO2 — CID 70490399

IUPAC3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
SMILESCOC1=C2C3=C(CC=CC3=CCC3=C2C(OC)CC(C)C3)CN1
InChIInChI=1S/C20H25NO2/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/h4-5,7,12,16,21H,6,8-11H2,1-3H3
InChIKeyQCKPTDBPJSWNIP-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.78
Rot. Bonds2

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

3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene (PubChem CID 70490399) has the molecular formula C20H25NO2 and a molecular weight of 311.43 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),9,11,14(18)-pentaene.

Molecular Properties

Compound Name3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
PubChem CID70490399
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
SMILESCOC1=C2C3=C(CC=CC3=CCC3=C2C(OC)CC(C)C3)CN1
InChIInChI=1S/C20H25NO2/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/h4-5,7,12,16,21H,6,8-11H2,1-3H3
InChIKeyQCKPTDBPJSWNIP-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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),9,11,14(18)-pentaene?
The IUPAC name of 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene (CID 70490399) is 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene.
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),9,11,14(18)-pentaene?
The canonical SMILES for 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene is COC1=C2C3=C(CC=CC3=CCC3=C2C(OC)CC(C)C3)CN1.
What is the InChIKey of 3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene?
The InChIKey is QCKPTDBPJSWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/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/h4-5,7,12,16,21H,6,8-11H2,1-3H3.
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),9,11,14(18)-pentaene?
3,17-dimethoxy-5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene has a molecular weight of 311.43 g/mol, XLogP of 3.78, 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),9,11,14(18)-pentaene is sourced from PubChem (CID 70490399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).