(2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide

C26H26N2O3 — CID 98279852

IUPAC(2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C
InChIInChI=1S/C26H26N2O3/c1-15-8-11-20(12-16(15)2)27-24(29)21(13-17-6-4-3-5-7-17)28-25(30)22-18-9-10-19(14-18)23(22)26(28)31/h3-12,18-19,21-23H,13-14H2,1-2H3,(H,27,29)/t18-,19-,21+,22-,23+/m0/s1
InChIKeyRMWSJUFPGVUPNV-ZFNNOLHJSA-N
MW414.51 g/mol
LogP3.66
Rot. Bonds5

About (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide

(2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide (PubChem CID 98279852) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
PubChem CID98279852
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C
InChIInChI=1S/C26H26N2O3/c1-15-8-11-20(12-16(15)2)27-24(29)21(13-17-6-4-3-5-7-17)28-25(30)22-18-9-10-19(14-18)23(22)26(28)31/h3-12,18-19,21-23H,13-14H2,1-2H3,(H,27,29)/t18-,19-,21+,22-,23+/m0/s1
InChIKeyRMWSJUFPGVUPNV-ZFNNOLHJSA-N
XLogP3.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 124722545
(2S)-N-(3,4-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11897938
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide
CID 2925944
(2R)-N-(4-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279841
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 98279846
(2R)-N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98208692
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)-3-phenylpropanamide
CID 98193298
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279859
methyl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 3749616
methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 124764048
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)-3-phenylpropanamide
CID 98304746
(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 124717563

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide (CID 98279852) is (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide is Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C.
What is the InChIKey of (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?
The InChIKey is RMWSJUFPGVUPNV-ZFNNOLHJSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-15-8-11-20(12-16(15)2)27-24(29)21(13-17-6-4-3-5-7-17)28-25(30)22-18-9-10-19(14-18)23(22)26(28)31/h3-12,18-19,21-23H,13-14H2,1-2H3,(H,27,29)/t18-,19-,21+,22-,23+/m0/s1.
What are the key properties of (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?
(2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide has a molecular weight of 414.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 98279852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).