11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol

C21H21NO3 — CID 90987559

IUPAC11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
SMILESCOc1ccccc1-n1c(O)c2c(c1O)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C21H21NO3/c1-25-15-5-3-2-4-14(15)22-20(23)18-12-9-13(19(18)21(22)24)17-11-7-6-10(8-11)16(12)17/h2-7,10-13,16-17,23-24H,8-9H2,1H3
InChIKeyZJJOIDAZKFTKBU-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.92
Rot. Bonds2

About 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol

11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol (PubChem CID 90987559) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol.

Molecular Properties

Compound Name11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
PubChem CID90987559
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
SMILESCOc1ccccc1-n1c(O)c2c(c1O)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C21H21NO3/c1-25-15-5-3-2-4-14(15)22-20(23)18-12-9-13(19(18)21(22)24)17-11-7-6-10(8-11)16(12)17/h2-7,10-13,16-17,23-24H,8-9H2,1H3
InChIKeyZJJOIDAZKFTKBU-UHFFFAOYSA-N
XLogP3.92
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
CID 91210940
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol
CID 10492545
4-(2-methoxyphenyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43883144
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
(3S,5R)-1-(2-methoxyphenyl)-3,5-dimethylpiperidine
CID 159772789
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
3-[4-(dimethylamino)phenyl]-5-(2-methoxyphenyl)-2-phenyl-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-diol
CID 91896874
4-(2-methoxyphenyl)-1,2,4-triazolidine-3,5-dione
CID 17233930
(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11894363

Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
The IUPAC name of 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol (CID 90987559) is 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol.
What is the SMILES notation for 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
The canonical SMILES for 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol is COc1ccccc1-n1c(O)c2c(c1O)C1CC2C2C3C=CC(C3)C12.
What is the InChIKey of 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
The InChIKey is ZJJOIDAZKFTKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-15-5-3-2-4-14(15)22-20(23)18-12-9-13(19(18)21(22)24)17-11-7-6-10(8-11)16(12)17/h2-7,10-13,16-17,23-24H,8-9H2,1H3.
What are the key properties of 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol has a molecular weight of 335.40 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol is sourced from PubChem (CID 90987559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).