ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate

C29H28N2O6 — CID 71560506

IUPACethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate
SMILESCCOC(=O)[C@]12C[C@H]3CC(=O)C=C3CN1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C29H28N2O6/c1-3-37-28(35)29-15-18-13-21(32)14-19(18)16-30(29)25(17-9-11-22(36-2)12-10-17)23-24(29)27(34)31(26(23)33)20-7-5-4-6-8-20/h4-12,14,18,23-25H,3,13,15-16H2,1-2H3/t18-,23-,24-,25-,29-/m1/s1
InChIKeyVLLDKOPPGPQDLX-ZULUUIFLSA-N
MW500.55 g/mol
LogP3.08
Rot. Bonds5

About ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate

ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate (PubChem CID 71560506) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate
PubChem CID71560506
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Nameethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate
SMILESCCOC(=O)[C@]12C[C@H]3CC(=O)C=C3CN1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C29H28N2O6/c1-3-37-28(35)29-15-18-13-21(32)14-19(18)16-30(29)25(17-9-11-22(36-2)12-10-17)23-24(29)27(34)31(26(23)33)20-7-5-4-6-8-20/h4-12,14,18,23-25H,3,13,15-16H2,1-2H3/t18-,23-,24-,25-,29-/m1/s1
InChIKeyVLLDKOPPGPQDLX-ZULUUIFLSA-N
XLogP3.08
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate?
The IUPAC name of ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate (CID 71560506) is ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate.
What is the SMILES notation for ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate?
The canonical SMILES for ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate is CCOC(=O)[C@]12C[C@H]3CC(=O)C=C3CN1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate?
The InChIKey is VLLDKOPPGPQDLX-ZULUUIFLSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-3-37-28(35)29-15-18-13-21(32)14-19(18)16-30(29)25(17-9-11-22(36-2)12-10-17)23-24(29)27(34)31(26(23)33)20-7-5-4-6-8-20/h4-12,14,18,23-25H,3,13,15-16H2,1-2H3/t18-,23-,24-,25-,29-/m1/s1.
What are the key properties of ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate?
ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate is sourced from PubChem (CID 71560506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).