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

C18H22BrNO2 — CID 70490915

IUPAC5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
SMILESBr.CC1CC2=C(C3=C(O)NCC4=C3C(=CC2)C=CC4)C(O)C1
InChIInChI=1S/C18H21NO2.BrH/c1-10-7-12-6-5-11-3-2-4-13-9-19-18(21)17(15(11)13)16(12)14(20)8-10;/h2-3,5,10,14,19-21H,4,6-9H2,1H3;1H
InChIKeyUDVAQJNAKYDZTH-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.61
Rot. Bonds

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

5-methyl-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 70490915) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is 5-methyl-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-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
PubChem CID70490915
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
SMILESBr.CC1CC2=C(C3=C(O)NCC4=C3C(=CC2)C=CC4)C(O)C1
InChIInChI=1S/C18H21NO2.BrH/c1-10-7-12-6-5-11-3-2-4-13-9-19-18(21)17(15(11)13)16(12)14(20)8-10;/h2-3,5,10,14,19-21H,4,6-9H2,1H3;1H
InChIKeyUDVAQJNAKYDZTH-UHFFFAOYSA-N
XLogP3.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-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-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide (CID 70490915) is 5-methyl-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-methyl-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-methyl-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.CC1CC2=C(C3=C(O)NCC4=C3C(=CC2)C=CC4)C(O)C1.
What is the InChIKey of 5-methyl-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 UDVAQJNAKYDZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.BrH/c1-10-7-12-6-5-11-3-2-4-13-9-19-18(21)17(15(11)13)16(12)14(20)8-10;/h2-3,5,10,14,19-21H,4,6-9H2,1H3;1H.
What are the key properties of 5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
5-methyl-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 364.28 g/mol, XLogP of 3.61, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-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 70490915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).