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

C21H25NO2 — CID 70490622

IUPAC5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene
SMILESCCC1C=C(OC)C2=C(CC=C3C=CCC4=C3C2=C(OC)NC4)C1
InChIInChI=1S/C21H25NO2/c1-4-13-10-15-9-8-14-6-5-7-16-12-22-21(24-3)20(18(14)16)19(15)17(11-13)23-2/h5-6,8,11,13,22H,4,7,9-10,12H2,1-3H3
InChIKeyDAOOJHBOZJNUMS-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.29
Rot. Bonds3

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

5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene (PubChem CID 70490622) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene.

Molecular Properties

Compound Name5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene
PubChem CID70490622
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene
SMILESCCC1C=C(OC)C2=C(CC=C3C=CCC4=C3C2=C(OC)NC4)C1
InChIInChI=1S/C21H25NO2/c1-4-13-10-15-9-8-14-6-5-7-16-12-22-21(24-3)20(18(14)16)19(15)17(11-13)23-2/h5-6,8,11,13,22H,4,7,9-10,12H2,1-3H3
InChIKeyDAOOJHBOZJNUMS-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene?
The IUPAC name of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene (CID 70490622) is 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene.
What is the SMILES notation for 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene?
The canonical SMILES for 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene is CCC1C=C(OC)C2=C(CC=C3C=CCC4=C3C2=C(OC)NC4)C1.
What is the InChIKey of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene?
The InChIKey is DAOOJHBOZJNUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-13-10-15-9-8-14-6-5-7-16-12-22-21(24-3)20(18(14)16)19(15)17(11-13)23-2/h5-6,8,11,13,22H,4,7,9-10,12H2,1-3H3.
What are the key properties of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene?
5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene has a molecular weight of 323.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene is sourced from PubChem (CID 70490622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).