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

C18H21NO2 — CID 70490916

IUPAC5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol
SMILESCC1CC2=C(C3=C(O)NCC4=C3C(=CC2)C=CC4)C(O)C1
InChIInChI=1S/C18H21NO2/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
InChIKeyBASACHLSQZLOQQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.03
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

5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol (PubChem CID 70490916) has the molecular formula C18H21NO2 and a molecular weight of 283.37 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.

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
PubChem CID70490916
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
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
SMILESCC1CC2=C(C3=C(O)NCC4=C3C(=CC2)C=CC4)C(O)C1
InChIInChI=1S/C18H21NO2/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
InChIKeyBASACHLSQZLOQQ-UHFFFAOYSA-N
XLogP3.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.03
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?
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 (CID 70490916) 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.
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?
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 is 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?
The InChIKey is BASACHLSQZLOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/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.
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?
5-methyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol has a molecular weight of 283.37 g/mol, XLogP of 3.03, 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 is sourced from PubChem (CID 70490916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).