(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C18H19NO3 — CID 91395329

IUPAC(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCc1cc(O)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1C
InChIInChI=1S/C18H19NO3/c1-9-7-13(14(20)8-10(9)2)19-17(21)15-11-3-4-12(6-5-11)16(15)18(19)22/h3-4,7-8,11-12,20-22H,5-6H2,1-2H3/t11-,12+
InChIKeyROKGGRXSRNALEI-TXEJJXNPSA-N
MW297.35 g/mol
LogP3.74
Rot. Bonds1

About (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 91395329) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID91395329
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCc1cc(O)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1C
InChIInChI=1S/C18H19NO3/c1-9-7-13(14(20)8-10(9)2)19-17(21)15-11-3-4-12(6-5-11)16(15)18(19)22/h3-4,7-8,11-12,20-22H,5-6H2,1-2H3/t11-,12+
InChIKeyROKGGRXSRNALEI-TXEJJXNPSA-N
XLogP3.74
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90887319
(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90745792
(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91039165
4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91933162
1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone
CID 91416933
(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90877682
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 123527659
4-methyltricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol
CID 519030
4,5-dimethyl-2-piperazin-1-ylphenol
CID 82610692
(1S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91002512
4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91027860
tricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,4-diol
CID 130033714

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 91395329) is (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Cc1cc(O)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1C.
What is the InChIKey of (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is ROKGGRXSRNALEI-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H19NO3/c1-9-7-13(14(20)8-10(9)2)19-17(21)15-11-3-4-12(6-5-11)16(15)18(19)22/h3-4,7-8,11-12,20-22H,5-6H2,1-2H3/t11-,12+.
What are the key properties of (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 297.35 g/mol, XLogP of 3.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91395329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).