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

C29H26N2O3 — CID 6567493

IUPAC3-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c1
InChIInChI=1S/C29H26N2O3/c1-17-8-5-6-13-24(17)30-27(32)19-11-7-12-21(14-19)31-28(33)25-20-15-22(18-9-3-2-4-10-18)23(16-20)26(25)29(31)34/h2-14,20,22-23,25-26H,15-16H2,1H3,(H,30,32)/t20-,22+,23+,25-,26-/m0/s1
InChIKeyJCNPESVRUGUEAH-MPRXIOMQSA-N
MW450.54 g/mol
LogP5.18
Rot. Bonds4

About 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

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 (PubChem CID 6567493) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
PubChem CID6567493
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name3-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c1
InChIInChI=1S/C29H26N2O3/c1-17-8-5-6-13-24(17)30-27(32)19-11-7-12-21(14-19)31-28(33)25-20-15-22(18-9-3-2-4-10-18)23(16-20)26(25)29(31)34/h2-14,20,22-23,25-26H,15-16H2,1H3,(H,30,32)/t20-,22+,23+,25-,26-/m0/s1
InChIKeyJCNPESVRUGUEAH-MPRXIOMQSA-N
XLogP5.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 98339372
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 1217053
4-(3,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644813
N-(2,3-dimethylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947183
[(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
3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)benzamide
CID 92538871
N-(2,4-dimethylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98278065
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c1.
What is the InChIKey of 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?
The InChIKey is JCNPESVRUGUEAH-MPRXIOMQSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-17-8-5-6-13-24(17)30-27(32)19-11-7-12-21(14-19)31-28(33)25-20-15-22(18-9-3-2-4-10-18)23(16-20)26(25)29(31)34/h2-14,20,22-23,25-26H,15-16H2,1H3,(H,30,32)/t20-,22+,23+,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.54 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6567493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).