5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide

C19H24BrNO3 — CID 70490926

IUPAC5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
SMILESBr.OCCC1CC2=C(C3=C(O)NCC4=C3C(=CC2)C=CC4)C(O)C1
InChIInChI=1S/C19H23NO3.BrH/c21-7-6-11-8-13-5-4-12-2-1-3-14-10-20-19(23)18(16(12)14)17(13)15(22)9-11;/h1-2,4,11,15,20-23H,3,5-10H2;1H
InChIKeyVUQUHCWVFHXNSO-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.97
Rot. Bonds2

About 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide

5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide (PubChem CID 70490926) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
PubChem CID70490926
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
SMILESBr.OCCC1CC2=C(C3=C(O)NCC4=C3C(=CC2)C=CC4)C(O)C1
InChIInChI=1S/C19H23NO3.BrH/c21-7-6-11-8-13-5-4-12-2-1-3-14-10-20-19(23)18(16(12)14)17(13)15(22)9-11;/h1-2,4,11,15,20-23H,3,5-10H2;1H
InChIKeyVUQUHCWVFHXNSO-UHFFFAOYSA-N
XLogP2.97
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
The IUPAC name of 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide (CID 70490926) is 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide.
What is the SMILES notation for 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
The canonical SMILES for 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide is Br.OCCC1CC2=C(C3=C(O)NCC4=C3C(=CC2)C=CC4)C(O)C1.
What is the InChIKey of 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
The InChIKey is VUQUHCWVFHXNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.BrH/c21-7-6-11-8-13-5-4-12-2-1-3-14-10-20-19(23)18(16(12)14)17(13)15(22)9-11;/h1-2,4,11,15,20-23H,3,5-10H2;1H.
What are the key properties of 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide has a molecular weight of 394.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide is sourced from PubChem (CID 70490926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).