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

C22H21N3O6 — CID 124794002

IUPACmethyl 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
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C22H21N3O6/c1-30-15(26)12-22-17-16(19(27)25(20(17)28)13-6-3-2-4-7-13)18(14-8-5-11-31-14)24(22)10-9-23-21(22)29/h2-8,11,16-18H,9-10,12H2,1H3,(H,23,29)/t16-,17-,18-,22+/m1/s1
InChIKeyYTZDNNBTDXDMLI-IDVKNYFZSA-N
MW423.43 g/mol
LogP0.87
Rot. Bonds4

About 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

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 (PubChem CID 124794002) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID124794002
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C22H21N3O6/c1-30-15(26)12-22-17-16(19(27)25(20(17)28)13-6-3-2-4-7-13)18(14-8-5-11-31-14)24(22)10-9-23-21(22)29/h2-8,11,16-18H,9-10,12H2,1H3,(H,23,29)/t16-,17-,18-,22+/m1/s1
InChIKeyYTZDNNBTDXDMLI-IDVKNYFZSA-N
XLogP0.87
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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,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
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
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 (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720863
methyl 2-[(2S,3S)-2-(furan-2-yl)-4-oxo-3-phenoxyazetidin-1-yl]acetate
CID 101189036
(3R,3aR,6aS)-3-(furan-2-yl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 46901200
methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401820

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is YTZDNNBTDXDMLI-IDVKNYFZSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-30-15(26)12-22-17-16(19(27)25(20(17)28)13-6-3-2-4-7-13)18(14-8-5-11-31-14)24(22)10-9-23-21(22)29/h2-8,11,16-18H,9-10,12H2,1H3,(H,23,29)/t16-,17-,18-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.43 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124794002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).