ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate

C28H23N3O5 — CID 3634010

IUPACethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc(N3CCC(=O)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C28H23N3O5/c1-2-35-28(34)16-6-5-7-17(14-16)29-21-15-22(31-12-10-18(32)11-13-31)25-24-23(21)26(33)19-8-3-4-9-20(19)27(24)36-30-25/h3-9,14-15,29H,2,10-13H2,1H3
InChIKeyPPPLZKGUVYVAQC-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.13
Rot. Bonds5

About ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate

ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate (PubChem CID 3634010) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
PubChem CID3634010
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Nameethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc(N3CCC(=O)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C28H23N3O5/c1-2-35-28(34)16-6-5-7-17(14-16)29-21-15-22(31-12-10-18(32)11-13-31)25-24-23(21)26(33)19-8-3-4-9-20(19)27(24)36-30-25/h3-9,14-15,29H,2,10-13H2,1H3
InChIKeyPPPLZKGUVYVAQC-UHFFFAOYSA-N
XLogP5.13
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Analyze ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate (CID 3634010) is ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2cc(N3CCC(=O)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.
What is the InChIKey of ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The InChIKey is PPPLZKGUVYVAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-2-35-28(34)16-6-5-7-17(14-16)29-21-15-22(31-12-10-18(32)11-13-31)25-24-23(21)26(33)19-8-3-4-9-20(19)27(24)36-30-25/h3-9,14-15,29H,2,10-13H2,1H3.
What are the key properties of ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate has a molecular weight of 481.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate is sourced from PubChem (CID 3634010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).