ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

C26H27N3O5 — CID 98211435

IUPACethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
InChIInChI=1S/C26H27N3O5/c1-3-34-19(30)15-26-21-20(23(31)29(24(21)32)18-11-9-16(2)10-12-18)22(17-7-5-4-6-8-17)28(26)14-13-27-25(26)33/h4-12,20-22H,3,13-15H2,1-2H3,(H,27,33)/t20-,21+,22-,26+/m0/s1
InChIKeySELFMECKQZVAPJ-IMIIHFCZSA-N
MW461.52 g/mol
LogP1.98
Rot. Bonds5

About ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (PubChem CID 98211435) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
PubChem CID98211435
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Nameethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
InChIInChI=1S/C26H27N3O5/c1-3-34-19(30)15-26-21-20(23(31)29(24(21)32)18-11-9-16(2)10-12-18)22(17-7-5-4-6-8-17)28(26)14-13-27-25(26)33/h4-12,20-22H,3,13-15H2,1-2H3,(H,27,33)/t20-,21+,22-,26+/m0/s1
InChIKeySELFMECKQZVAPJ-IMIIHFCZSA-N
XLogP1.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate 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

ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 98829893
methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 43854034
methyl 2-[(1S,2R,6R,7S)-4-(4-acetylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 97182727
methyl 2-[(1S,2R,6R,7S)-7-(4-methoxyphenyl)-4-(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 98085158
methyl 2-[(1S,2R,6R,7R)-4-(4-acetylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 97182726
methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 30465808
methyl 2-[(1S,2S,6R,7S)-7-(furan-2-yl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 124794002
methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 98299624
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
ethyl (3S,3aR,6aS)-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-1-carboxylate
CID 134925291
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321525
ethyl (1R,3R,3aR,6aS)-1-(4-hydroxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592769

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (CID 98211435) is ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is CCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The InChIKey is SELFMECKQZVAPJ-IMIIHFCZSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-3-34-19(30)15-26-21-20(23(31)29(24(21)32)18-11-9-16(2)10-12-18)22(17-7-5-4-6-8-17)28(26)14-13-27-25(26)33/h4-12,20-22H,3,13-15H2,1-2H3,(H,27,33)/t20-,21+,22-,26+/m0/s1.
What are the key properties of ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate has a molecular weight of 461.52 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is sourced from PubChem (CID 98211435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).