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

C21H21NO3 — CID 91198316

IUPAC11-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
SMILESCOc1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1
InChIInChI=1S/C21H21NO3/c1-25-13-6-4-12(5-7-13)22-20(23)18-14-9-15(19(18)21(22)24)17-11-3-2-10(8-11)16(14)17/h2-7,10-11,14-17,23-24H,8-9H2,1H3
InChIKeyBIVVMPLCWSWXHC-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.92
Rot. Bonds2

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

11-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol (PubChem CID 91198316) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
PubChem CID91198316
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name11-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
SMILESCOc1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1
InChIInChI=1S/C21H21NO3/c1-25-13-6-4-12(5-7-13)22-20(23)18-14-9-15(19(18)21(22)24)17-11-3-2-10(8-11)16(14)17/h2-7,10-11,14-17,23-24H,8-9H2,1H3
InChIKeyBIVVMPLCWSWXHC-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

8-Methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91120832
2-(4-Methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54189018
2-(4-Methoxyphenyl)-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 53655276
4-[4-[4-[2-[4-[4-(3,5-Dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53978984
1-But-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54064215
2-(4-Methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
CID 54190422
1-But-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54250616
4-[4-[4-[3,5-Dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenoxy]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54514392
2-(4-Ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90691915
4-(10,12-Dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile
CID 90696080
4-[2-[(4-Methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90706373
4-[3-[(4-Methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90723193

Frequently Asked Questions

What is the IUPAC name of 11-(4-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-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol (CID 91198316) is 11-(4-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-(4-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-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol is COc1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
The InChIKey is BIVVMPLCWSWXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-13-6-4-12(5-7-13)22-20(23)18-14-9-15(19(18)21(22)24)17-11-3-2-10(8-11)16(14)17/h2-7,10-11,14-17,23-24H,8-9H2,1H3.
What are the key properties of 11-(4-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
11-(4-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-(4-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 91198316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).