ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate

C31H31NO3 — CID 139181104

IUPACethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1CCC[C@H]3[C@@H]1[C@@H](C(=O)N3Cc1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C31H31NO3/c1-2-35-31(34)22-16-17-24-25(18-22)23-14-9-15-26-28(23)29(27(24)21-12-7-4-8-13-21)30(33)32(26)19-20-10-5-3-6-11-20/h3-8,10-13,16-18,23,26-29H,2,9,14-15,19H2,1H3/t23-,26-,27+,28+,29-/m0/s1
InChIKeyBATJVNAVWBGMIB-OANXNEKNSA-N
MW465.59 g/mol
LogP5.92
Rot. Bonds5

About ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate

ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate (PubChem CID 139181104) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate
PubChem CID139181104
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Nameethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1CCC[C@H]3[C@@H]1[C@@H](C(=O)N3Cc1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C31H31NO3/c1-2-35-31(34)22-16-17-24-25(18-22)23-14-9-15-26-28(23)29(27(24)21-12-7-4-8-13-21)30(33)32(26)19-20-10-5-3-6-11-20/h3-8,10-13,16-18,23,26-29H,2,9,14-15,19H2,1H3/t23-,26-,27+,28+,29-/m0/s1
InChIKeyBATJVNAVWBGMIB-OANXNEKNSA-N
XLogP5.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate (CID 139181104) is ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate is CCOC(=O)c1ccc2c(c1)[C@@H]1CCC[C@H]3[C@@H]1[C@@H](C(=O)N3Cc1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate?
The InChIKey is BATJVNAVWBGMIB-OANXNEKNSA-N. The full InChI is InChI=1S/C31H31NO3/c1-2-35-31(34)22-16-17-24-25(18-22)23-14-9-15-26-28(23)29(27(24)21-12-7-4-8-13-21)30(33)32(26)19-20-10-5-3-6-11-20/h3-8,10-13,16-18,23,26-29H,2,9,14-15,19H2,1H3/t23-,26-,27+,28+,29-/m0/s1.
What are the key properties of ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate?
ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 139181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).