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

C19H21NO2 — CID 70491132

IUPAC3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene
SMILESCOC1=CCCC2=C1C1=C(OC)NCC3=C1C(=CC2)C=CC3
InChIInChI=1S/C19H21NO2/c1-21-15-8-4-6-13-10-9-12-5-3-7-14-11-20-19(22-2)18(16(12)14)17(13)15/h3,5,8-9,20H,4,6-7,10-11H2,1-2H3
InChIKeyYXUNTMTUTOYWSH-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.65
Rot. Bonds2

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

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 70491132) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 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 Name3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene
PubChem CID70491132
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene
SMILESCOC1=CCCC2=C1C1=C(OC)NCC3=C1C(=CC2)C=CC3
InChIInChI=1S/C19H21NO2/c1-21-15-8-4-6-13-10-9-12-5-3-7-14-11-20-19(22-2)18(16(12)14)17(13)15/h3,5,8-9,20H,4,6-7,10-11H2,1-2H3
InChIKeyYXUNTMTUTOYWSH-UHFFFAOYSA-N
XLogP3.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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 3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene (CID 70491132) is 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 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 3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene is COC1=CCCC2=C1C1=C(OC)NCC3=C1C(=CC2)C=CC3.
What is the InChIKey of 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 YXUNTMTUTOYWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-21-15-8-4-6-13-10-9-12-5-3-7-14-11-20-19(22-2)18(16(12)14)17(13)15/h3,5,8-9,20H,4,6-7,10-11H2,1-2H3.
What are the key properties of 3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene?
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 295.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 70491132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).