5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol

C20H25NO3 — CID 70491200

IUPAC5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol
SMILESCOC1=C2C3=C(CC=CC3=CCC3=C2C(O)CC(CCO)C3)CN1
InChIInChI=1S/C20H25NO3/c1-24-20-19-17-13(3-2-4-15(17)11-21-20)5-6-14-9-12(7-8-22)10-16(23)18(14)19/h2-3,5,12,16,21-23H,4,6-11H2,1H3
InChIKeyWYGPGAVSTAWULJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.48
Rot. Bonds3

About 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol

5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol (PubChem CID 70491200) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol
PubChem CID70491200
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol
SMILESCOC1=C2C3=C(CC=CC3=CCC3=C2C(O)CC(CCO)C3)CN1
InChIInChI=1S/C20H25NO3/c1-24-20-19-17-13(3-2-4-15(17)11-21-20)5-6-14-9-12(7-8-22)10-16(23)18(14)19/h2-3,5,12,16,21-23H,4,6-11H2,1H3
InChIKeyWYGPGAVSTAWULJ-UHFFFAOYSA-N
XLogP2.48
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol?
The IUPAC name of 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol (CID 70491200) is 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol.
What is the SMILES notation for 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol?
The canonical SMILES for 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol is COC1=C2C3=C(CC=CC3=CCC3=C2C(O)CC(CCO)C3)CN1.
What is the InChIKey of 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol?
The InChIKey is WYGPGAVSTAWULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-24-20-19-17-13(3-2-4-15(17)11-21-20)5-6-14-9-12(7-8-22)10-16(23)18(14)19/h2-3,5,12,16,21-23H,4,6-11H2,1H3.
What are the key properties of 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol?
5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol has a molecular weight of 327.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-17-methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol is sourced from PubChem (CID 70491200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).