ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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

C33H34N4O4 — CID 3618499

About ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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 3618499) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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 Name: ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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: 3618499
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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
• SMILES: CCOC(=O)c1cccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
• InChI: InChI=1S/C33H34N4O4/c1-2-40-33(39)21-9-8-10-22(19-21)34-26-20-27(37-17-15-36(16-18-37)23-11-4-3-5-12-23)30-29-28(26)31(38)24-13-6-7-14-25(24)32(29)41-35-30/h6-10,13-14,19-20,23,34H,2-5,11-12,15-18H2,1H3
• InChIKey: QXXYHKGBBVBLDG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 87.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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 3618499) is ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.

What is the InChIKey of ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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 QXXYHKGBBVBLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-2-40-33(39)21-9-8-10-22(19-21)34-26-20-27(37-17-15-36(16-18-37)23-11-4-3-5-12-23)30-29-28(26)31(38)24-13-6-7-14-25(24)32(29)41-35-30/h6-10,13-14,19-20,23,34H,2-5,11-12,15-18H2,1H3.

What are the key properties of ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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 550.66 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-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 3618499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).