methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate

C20H19NO7 — CID 101401923

IUPACmethyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C20H19NO7/c1-26-19(25)11-9-12-14-15(13(11)16(22)20(12,27-2)28-3)18(24)21(17(14)23)10-7-5-4-6-8-10/h4-9,12-15H,1-3H3/t12-,13+,14-,15-/m1/s1
InChIKeyRSSFTXRKRNXKKC-LXTVHRRPSA-N
MW385.37 g/mol
LogP0.71
Rot. Bonds4

About methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate

methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate (PubChem CID 101401923) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
PubChem CID101401923
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Namemethyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C20H19NO7/c1-26-19(25)11-9-12-14-15(13(11)16(22)20(12,27-2)28-3)18(24)21(17(14)23)10-7-5-4-6-8-10/h4-9,12-15H,1-3H3/t12-,13+,14-,15-/m1/s1
InChIKeyRSSFTXRKRNXKKC-LXTVHRRPSA-N
XLogP0.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate with MolForge

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Related Compounds

methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 12595119
methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 10471607
methyl 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1278506
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
CID 98156437
8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 85387937
methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate
CID 10477606
methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 98171819
methyl 4-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 6543396
methyl 4-[10-(4-methoxycarbonylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoate
CID 2849015
methyl 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 2920082
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate?
The IUPAC name of methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate (CID 101401923) is methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate is COC(=O)C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate?
The InChIKey is RSSFTXRKRNXKKC-LXTVHRRPSA-N. The full InChI is InChI=1S/C20H19NO7/c1-26-19(25)11-9-12-14-15(13(11)16(22)20(12,27-2)28-3)18(24)21(17(14)23)10-7-5-4-6-8-10/h4-9,12-15H,1-3H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate?
methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate is sourced from PubChem (CID 101401923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).