N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

C30H28N2O3 — CID 98338341

IUPACN-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESCc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]4C3=O)[C@H](c3ccccc3)C5)c2)c1
InChIInChI=1S/C30H28N2O3/c1-17-11-18(2)13-22(12-17)31-28(33)20-9-6-10-23(14-20)32-29(34)26-21-15-24(19-7-4-3-5-8-19)25(16-21)27(26)30(32)35/h3-14,21,24-27H,15-16H2,1-2H3,(H,31,33)/t21-,24-,25+,26+,27-/m0/s1
InChIKeyKCHDVIINTSGJCS-ZYMCBDGHSA-N
MW464.57 g/mol
LogP5.48
Rot. Bonds4

About N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 98338341) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID98338341
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC NameN-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESCc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]4C3=O)[C@H](c3ccccc3)C5)c2)c1
InChIInChI=1S/C30H28N2O3/c1-17-11-18(2)13-22(12-17)31-28(33)20-9-6-10-23(14-20)32-29(34)26-21-15-24(19-7-4-3-5-8-19)25(16-21)27(26)30(32)35/h3-14,21,24-27H,15-16H2,1-2H3,(H,31,33)/t21-,24-,25+,26+,27-/m0/s1
InChIKeyKCHDVIINTSGJCS-ZYMCBDGHSA-N
XLogP5.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-3-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124715869
3-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
CID 6567493
N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124722269
3-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
CID 124776214
3-[(1S,2R,6R,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 98164622
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124769672
4-(3,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644813
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808166
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808160
[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 5108510
N-(3,4-dimethylphenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947140

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 98338341) is N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]4C3=O)[C@H](c3ccccc3)C5)c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is KCHDVIINTSGJCS-ZYMCBDGHSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-17-11-18(2)13-22(12-17)31-28(33)20-9-6-10-23(14-20)32-29(34)26-21-15-24(19-7-4-3-5-8-19)25(16-21)27(26)30(32)35/h3-14,21,24-27H,15-16H2,1-2H3,(H,31,33)/t21-,24-,25+,26+,27-/m0/s1.
What are the key properties of N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 98338341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).