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

C28H29NO7 — CID 16725273

IUPACdimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-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(C)C(=O)[C@@H]2[C@@H]3C1
InChIInChI=1S/C28H29NO7/c1-28(2)22-16(27(34)36-5)12-14(26(33)35-4)11-15-18(22)20(23(28)30)17(13-9-7-6-8-10-13)21-19(15)24(31)29(3)25(21)32/h6-10,12,15-17,19,21-22H,11H2,1-5H3/t15-,16-,17+,19-,21+,22-/m1/s1
InChIKeyXNAPXLYWLFOKEX-IWCITJEESA-N
MW491.54 g/mol
LogP2.44
Rot. Bonds3

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

dimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (PubChem CID 16725273) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is dimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-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)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
PubChem CID16725273
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Namedimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-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(C)C(=O)[C@@H]2[C@@H]3C1
InChIInChI=1S/C28H29NO7/c1-28(2)22-16(27(34)36-5)12-14(26(33)35-4)11-15-18(22)20(23(28)30)17(13-9-7-6-8-10-13)21-19(15)24(31)29(3)25(21)32/h6-10,12,15-17,19,21-22H,11H2,1-5H3/t15-,16-,17+,19-,21+,22-/m1/s1
InChIKeyXNAPXLYWLFOKEX-IWCITJEESA-N
XLogP2.44
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.44
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)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-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)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-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)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (CID 16725273) is dimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-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)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-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)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-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(C)C(=O)[C@@H]2[C@@H]3C1.
What is the InChIKey of dimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The InChIKey is XNAPXLYWLFOKEX-IWCITJEESA-N. The full InChI is InChI=1S/C28H29NO7/c1-28(2)22-16(27(34)36-5)12-14(26(33)35-4)11-15-18(22)20(23(28)30)17(13-9-7-6-8-10-13)21-19(15)24(31)29(3)25(21)32/h6-10,12,15-17,19,21-22H,11H2,1-5H3/t15-,16-,17+,19-,21+,22-/m1/s1.
What are the key properties of dimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
dimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate has a molecular weight of 491.54 g/mol, XLogP of 2.44, 3 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)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate is sourced from PubChem (CID 16725273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).