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

C21H27NO2 — CID 70490212

IUPAC5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
SMILESCCC1CC2=C(C3=C(OC)NCC4=C3C(=CC2)C=CC4)C(OC)C1
InChIInChI=1S/C21H27NO2/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/h5-6,8,13,17,22H,4,7,9-12H2,1-3H3
InChIKeyFXASABBDSBWTNT-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.17
Rot. Bonds3

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

5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene (PubChem CID 70490212) has the molecular formula C21H27NO2 and a molecular weight of 325.45 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),9,11,14(18)-pentaene.

Molecular Properties

Compound Name5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
PubChem CID70490212
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
SMILESCCC1CC2=C(C3=C(OC)NCC4=C3C(=CC2)C=CC4)C(OC)C1
InChIInChI=1S/C21H27NO2/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/h5-6,8,13,17,22H,4,7,9-12H2,1-3H3
InChIKeyFXASABBDSBWTNT-UHFFFAOYSA-N
XLogP4.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.17
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),9,11,14(18)-pentaene?
The IUPAC name of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene (CID 70490212) is 5-ethyl-3,17-dimethoxy-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 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene?
The canonical SMILES for 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene is CCC1CC2=C(C3=C(OC)NCC4=C3C(=CC2)C=CC4)C(OC)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),9,11,14(18)-pentaene?
The InChIKey is FXASABBDSBWTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/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/h5-6,8,13,17,22H,4,7,9-12H2,1-3H3.
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),9,11,14(18)-pentaene?
5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene has a molecular weight of 325.45 g/mol, XLogP of 4.17, 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),9,11,14(18)-pentaene is sourced from PubChem (CID 70490212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).