(6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate

C28H23NO5 — CID 123859331

IUPAC(6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
SMILESCC(=O)c1ccc2cc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4CCC5C4)cc3)ccc2c1
InChIInChI=1S/C28H23NO5/c1-15(30)17-2-3-19-14-23(11-8-18(19)12-17)34-28(33)16-6-9-22(10-7-16)29-26(31)24-20-4-5-21(13-20)25(24)27(29)32/h2-3,6-12,14,20-21,31-32H,4-5,13H2,1H3
InChIKeyVSAOCCIBAPUNGN-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.83
Rot. Bonds4

About (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate

(6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate (PubChem CID 123859331) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate.

Molecular Properties

Compound Name(6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
PubChem CID123859331
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name(6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
SMILESCC(=O)c1ccc2cc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4CCC5C4)cc3)ccc2c1
InChIInChI=1S/C28H23NO5/c1-15(30)17-2-3-19-14-23(11-8-18(19)12-17)34-28(33)16-6-9-22(10-7-16)29-26(31)24-20-4-5-21(13-20)25(24)27(29)32/h2-3,6-12,14,20-21,31-32H,4-5,13H2,1H3
InChIKeyVSAOCCIBAPUNGN-UHFFFAOYSA-N
XLogP5.83
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-Acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 90049421
[4-[4-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
CID 90737482
[4-[[3-(6-Methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
CID 90775409
(4-Methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 90946426
Ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 90990617
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid
CID 90991416
methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 91018438
methyl 3-[2-[(4S,7S)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 91466780
3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
CID 91489145
[4-[4-[4-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
CID 91552258
Methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 123255455
3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 123277520

Frequently Asked Questions

What is the IUPAC name of (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The IUPAC name of (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate (CID 123859331) is (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate.
What is the SMILES notation for (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The canonical SMILES for (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate is CC(=O)c1ccc2cc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4CCC5C4)cc3)ccc2c1.
What is the InChIKey of (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The InChIKey is VSAOCCIBAPUNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-15(30)17-2-3-19-14-23(11-8-18(19)12-17)34-28(33)16-6-9-22(10-7-16)29-26(31)24-20-4-5-21(13-20)25(24)27(29)32/h2-3,6-12,14,20-21,31-32H,4-5,13H2,1H3.
What are the key properties of (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
(6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate has a molecular weight of 453.49 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate is sourced from PubChem (CID 123859331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).