dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate

C33H31NO7 — CID 16725272

IUPACdimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](c2ccccc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2[C@@H]3C1
InChIInChI=1S/C33H31NO7/c1-33(2)27-21(32(39)41-4)16-18(31(38)40-3)15-20-23(27)25(28(33)35)22(17-11-7-5-8-12-17)26-24(20)29(36)34(30(26)37)19-13-9-6-10-14-19/h5-14,16,20-22,24,26-27H,15H2,1-4H3/t20-,21-,22+,24-,26+,27-/m1/s1
InChIKeyJUWQNOIYTSMVGL-DSGDNRODSA-N
MW553.61 g/mol
LogP4.02
Rot. Bonds4

About dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate

dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (PubChem CID 16725272) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
PubChem CID16725272
Molecular FormulaC33H31NO7
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Namedimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](c2ccccc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2[C@@H]3C1
InChIInChI=1S/C33H31NO7/c1-33(2)27-21(32(39)41-4)16-18(31(38)40-3)15-20-23(27)25(28(33)35)22(17-11-7-5-8-12-17)26-24(20)29(36)34(30(26)37)19-13-9-6-10-14-19/h5-14,16,20-22,24,26-27H,15H2,1-4H3/t20-,21-,22+,24-,26+,27-/m1/s1
InChIKeyJUWQNOIYTSMVGL-DSGDNRODSA-N
XLogP4.02
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The IUPAC name of dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (CID 16725272) is dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The canonical SMILES for dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate is COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](c2ccccc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2[C@@H]3C1.
What is the InChIKey of dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The InChIKey is JUWQNOIYTSMVGL-DSGDNRODSA-N. The full InChI is InChI=1S/C33H31NO7/c1-33(2)27-21(32(39)41-4)16-18(31(38)40-3)15-20-23(27)25(28(33)35)22(17-11-7-5-8-12-17)26-24(20)29(36)34(30(26)37)19-13-9-6-10-14-19/h5-14,16,20-22,24,26-27H,15H2,1-4H3/t20-,21-,22+,24-,26+,27-/m1/s1.
What are the key properties of dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate has a molecular weight of 553.61 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5R,9S,10R,14S,15S)-3,3-dimethyl-2,11,13-trioxo-12,15-diphenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate is sourced from PubChem (CID 16725272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).