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

C26H25N3O6 — CID 97182726

IUPACmethyl 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
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H25N3O6/c1-15(30)16-8-10-18(11-9-16)29-23(32)20-21(24(29)33)26(14-19(31)35-2)25(34)27-12-13-28(26)22(20)17-6-4-3-5-7-17/h3-11,20-22H,12-14H2,1-2H3,(H,27,34)/t20-,21+,22+,26+/m1/s1
InChIKeyFWEUDIBXLLHASB-QILISPFLSA-N
MW475.50 g/mol
LogP1.48
Rot. Bonds5

About 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

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 (PubChem CID 97182726) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID97182726
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H25N3O6/c1-15(30)16-8-10-18(11-9-16)29-23(32)20-21(24(29)33)26(14-19(31)35-2)25(34)27-12-13-28(26)22(20)17-6-4-3-5-7-17/h3-11,20-22H,12-14H2,1-2H3,(H,27,34)/t20-,21+,22+,26+/m1/s1
InChIKeyFWEUDIBXLLHASB-QILISPFLSA-N
XLogP1.48
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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,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
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
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,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
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-[(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
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
CID 134924767
(3aR,4R,8aR,8bS)-2-(4-acetylphenyl)-4-benzoyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983508
(1S,3R,3aR,6aR)-5-(4-acetylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6353307
(15S,19R)-17-(4-acetylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40511414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is FWEUDIBXLLHASB-QILISPFLSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-15(30)16-8-10-18(11-9-16)29-23(32)20-21(24(29)33)26(14-19(31)35-2)25(34)27-12-13-28(26)22(20)17-6-4-3-5-7-17/h3-11,20-22H,12-14H2,1-2H3,(H,27,34)/t20-,21+,22+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.50 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97182726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).