ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate

C30H31N3O5 — CID 29093742

IUPACethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
SMILESCCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(C(C)C)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C30H31N3O5/c1-6-36-29(35)24-23(21-13-11-20(12-14-21)17(4)5)25-27(38-30(31)32-25)33-22(28(34)37-26(24)33)15-18-7-9-19(10-8-18)16(2)3/h7-17,23H,6H2,1-5H3,(H2,31,32)/b22-15+/t23-/m0/s1
InChIKeyUPCOCAMIIAVCPU-DWFNGTSHSA-N
MW513.59 g/mol
LogP3.94
Rot. Bonds6

About ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate

ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (PubChem CID 29093742) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
PubChem CID29093742
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Nameethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
SMILESCCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(C(C)C)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C30H31N3O5/c1-6-36-29(35)24-23(21-13-11-20(12-14-21)17(4)5)25-27(38-30(31)32-25)33-22(28(34)37-26(24)33)15-18-7-9-19(10-8-18)16(2)3/h7-17,23H,6H2,1-5H3,(H2,31,32)/b22-15+/t23-/m0/s1
InChIKeyUPCOCAMIIAVCPU-DWFNGTSHSA-N
XLogP3.94
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The IUPAC name of ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (CID 29093742) is ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.
What is the SMILES notation for ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The canonical SMILES for ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(C(C)C)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The InChIKey is UPCOCAMIIAVCPU-DWFNGTSHSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-6-36-29(35)24-23(21-13-11-20(12-14-21)17(4)5)25-27(38-30(31)32-25)33-22(28(34)37-26(24)33)15-18-7-9-19(10-8-18)16(2)3/h7-17,23H,6H2,1-5H3,(H2,31,32)/b22-15+/t23-/m0/s1.
What are the key properties of ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is sourced from PubChem (CID 29093742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).