5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C30H23N3O3 — CID 90803709

IUPAC5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CC2CC1c1c(O)n(-c3cccc4ccccc34)c(=O)n12
InChIInChI=1S/C30H23N3O3/c34-28(22-15-13-20(14-16-22)19-7-2-1-3-8-19)31-18-23-17-26(31)27-29(35)33(30(36)32(23)27)25-12-6-10-21-9-4-5-11-24(21)25/h1-16,23,26,35H,17-18H2
InChIKeyIOYNOUXTULMRNF-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.31
Rot. Bonds3

About 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 90803709) has the molecular formula C30H23N3O3 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID90803709
Molecular FormulaC30H23N3O3
Molecular Weight473.53 g/mol
Exact Mass473.17
IUPAC Name5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CC2CC1c1c(O)n(-c3cccc4ccccc34)c(=O)n12
InChIInChI=1S/C30H23N3O3/c34-28(22-15-13-20(14-16-22)19-7-2-1-3-8-19)31-18-23-17-26(31)27-29(35)33(30(36)32(23)27)25-12-6-10-21-9-4-5-11-24(21)25/h1-16,23,26,35H,17-18H2
InChIKeyIOYNOUXTULMRNF-UHFFFAOYSA-N
XLogP5.31
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91119980
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90950122
(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90895660
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91486058
(4-methoxyphenyl) 5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91395737
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 90739051
(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 90858155
5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91559971
(1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91222780
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylic acid
CID 90882298
(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91536853

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 90803709) is 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC1c1c(O)n(-c3cccc4ccccc34)c(=O)n12.
What is the InChIKey of 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is IOYNOUXTULMRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O3/c34-28(22-15-13-20(14-16-22)19-7-2-1-3-8-19)31-18-23-17-26(31)27-29(35)33(30(36)32(23)27)25-12-6-10-21-9-4-5-11-24(21)25/h1-16,23,26,35H,17-18H2.
What are the key properties of 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 473.53 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 90803709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).