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

C26H27N3O6 — CID 98085158

IUPACmethyl 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
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H27N3O6/c1-15-4-8-17(9-5-15)29-23(31)20-21(24(29)32)26(14-19(30)35-3)25(33)27-12-13-28(26)22(20)16-6-10-18(34-2)11-7-16/h4-11,20-22H,12-14H2,1-3H3,(H,27,33)/t20-,21+,22-,26+/m1/s1
InChIKeyJHUFGLRYBFTRHU-SRCYTUNASA-N
MW477.52 g/mol
LogP1.60
Rot. Bonds5

About 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

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 (PubChem CID 98085158) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID98085158
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H27N3O6/c1-15-4-8-17(9-5-15)29-23(31)20-21(24(29)32)26(14-19(30)35-3)25(33)27-12-13-28(26)22(20)16-6-10-18(34-2)11-7-16/h4-11,20-22H,12-14H2,1-3H3,(H,27,33)/t20-,21+,22-,26+/m1/s1
InChIKeyJHUFGLRYBFTRHU-SRCYTUNASA-N
XLogP1.60
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.60
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,7S)-7-(4-methoxyphenyl)-4-(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate with MolForge

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Related Compounds

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
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,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,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 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)-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,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,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
7,14-bis(4-methoxyphenyl)-4,11-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5137894
methyl (1R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 100911214
(3aR,4S,8aR,8bR)-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 6357284
2-(4-methoxyphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4870097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is JHUFGLRYBFTRHU-SRCYTUNASA-N. The full InChI is InChI=1S/C26H27N3O6/c1-15-4-8-17(9-5-15)29-23(31)20-21(24(29)32)26(14-19(30)35-3)25(33)27-12-13-28(26)22(20)16-6-10-18(34-2)11-7-16/h4-11,20-22H,12-14H2,1-3H3,(H,27,33)/t20-,21+,22-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.52 g/mol, XLogP of 1.60, 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,7S)-7-(4-methoxyphenyl)-4-(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is sourced from PubChem (CID 98085158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).