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

C21H27NO3 — CID 70490711

IUPAC2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol
SMILESCOC1=C2C3=C(CC=CC3=CCC3=C2C(OC)CC(CCO)C3)CN1
InChIInChI=1S/C21H27NO3/c1-24-17-11-13(8-9-23)10-15-7-6-14-4-3-5-16-12-22-21(25-2)20(18(14)16)19(15)17/h3-4,6,13,17,22-23H,5,7-12H2,1-2H3
InChIKeyHEBUWFXLUFTRNK-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.14
Rot. Bonds4

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

2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol (PubChem CID 70490711) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol.

Molecular Properties

Compound Name2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol
PubChem CID70490711
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol
SMILESCOC1=C2C3=C(CC=CC3=CCC3=C2C(OC)CC(CCO)C3)CN1
InChIInChI=1S/C21H27NO3/c1-24-17-11-13(8-9-23)10-15-7-6-14-4-3-5-16-12-22-21(25-2)20(18(14)16)19(15)17/h3-4,6,13,17,22-23H,5,7-12H2,1-2H3
InChIKeyHEBUWFXLUFTRNK-UHFFFAOYSA-N
XLogP3.14
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol?
The IUPAC name of 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol (CID 70490711) is 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol.
What is the SMILES notation for 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol?
The canonical SMILES for 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol is COC1=C2C3=C(CC=CC3=CCC3=C2C(OC)CC(CCO)C3)CN1.
What is the InChIKey of 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol?
The InChIKey is HEBUWFXLUFTRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-24-17-11-13(8-9-23)10-15-7-6-14-4-3-5-16-12-22-21(25-2)20(18(14)16)19(15)17/h3-4,6,13,17,22-23H,5,7-12H2,1-2H3.
What are the key properties of 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol?
2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol has a molecular weight of 341.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-5-yl)ethanol is sourced from PubChem (CID 70490711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).