[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone

C24H21NO3 — CID 91319026

IUPAC[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccc(-n3c(O)c4c(c3O)C3C=CC4C3)c2)cc1C
InChIInChI=1S/C24H21NO3/c1-13-6-7-18(10-14(13)2)22(26)17-4-3-5-19(12-17)25-23(27)20-15-8-9-16(11-15)21(20)24(25)28/h3-10,12,15-16,27-28H,11H2,1-2H3
InChIKeyXDULIYLQHLKOKC-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.88
Rot. Bonds3

About [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone

[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone (PubChem CID 91319026) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone
PubChem CID91319026
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccc(-n3c(O)c4c(c3O)C3C=CC4C3)c2)cc1C
InChIInChI=1S/C24H21NO3/c1-13-6-7-18(10-14(13)2)22(26)17-4-3-5-19(12-17)25-23(27)20-15-8-9-16(11-15)21(20)24(25)28/h3-10,12,15-16,27-28H,11H2,1-2H3
InChIKeyXDULIYLQHLKOKC-UHFFFAOYSA-N
XLogP4.88
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,7S)-3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
CID 91220409
(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91322438
3,5-Dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
CID 91366430
(1R,7R,8S)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91467982
8-Phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91529996
(1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one
CID 123932519
4-((1R,2S,6R,7S)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)--(3-trifluoromethyl-phenyl)-benzamide
CID 91934271
Phenacyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 178410926
Ethenyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
CID 90827279
3-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid
CID 90855477
(1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90970586
Dimethyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzene-1,3-dicarboxylate
CID 90991070

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone (CID 91319026) is [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)c2cccc(-n3c(O)c4c(c3O)C3C=CC4C3)c2)cc1C.
What is the InChIKey of [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone?
The InChIKey is XDULIYLQHLKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-13-6-7-18(10-14(13)2)22(26)17-4-3-5-19(12-17)25-23(27)20-15-8-9-16(11-15)21(20)24(25)28/h3-10,12,15-16,27-28H,11H2,1-2H3.
What are the key properties of [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone?
[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone has a molecular weight of 371.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 91319026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).