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

C22H29NO2 — CID 70492278

IUPAC3,17-dimethoxy-5-propan-2-yl-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(C)C)C3)CN1
InChIInChI=1S/C22H29NO2/c1-13(2)17-10-15-9-8-14-6-5-7-16-12-23-22(25-4)21(19(14)16)20(15)18(11-17)24-3/h5-6,8,13,17-18,23H,7,9-12H2,1-4H3
InChIKeyNVEJLPSLZWMLEH-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.41
Rot. Bonds3

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

3,17-dimethoxy-5-propan-2-yl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene (PubChem CID 70492278) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3,17-dimethoxy-5-propan-2-yl-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-propan-2-yl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
PubChem CID70492278
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name3,17-dimethoxy-5-propan-2-yl-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(C)C)C3)CN1
InChIInChI=1S/C22H29NO2/c1-13(2)17-10-15-9-8-14-6-5-7-16-12-23-22(25-4)21(19(14)16)20(15)18(11-17)24-3/h5-6,8,13,17-18,23H,7,9-12H2,1-4H3
InChIKeyNVEJLPSLZWMLEH-UHFFFAOYSA-N
XLogP4.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.41
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-propan-2-yl-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-propan-2-yl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene (CID 70492278) is 3,17-dimethoxy-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)C)C3)CN1.
What is the InChIKey of 3,17-dimethoxy-5-propan-2-yl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene?
The InChIKey is NVEJLPSLZWMLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-13(2)17-10-15-9-8-14-6-5-7-16-12-23-22(25-4)21(19(14)16)20(15)18(11-17)24-3/h5-6,8,13,17-18,23H,7,9-12H2,1-4H3.
What are the key properties of 3,17-dimethoxy-5-propan-2-yl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene?
3,17-dimethoxy-5-propan-2-yl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene has a molecular weight of 339.48 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dimethoxy-5-propan-2-yl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene is sourced from PubChem (CID 70492278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).