3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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

C30H22N5O4- — CID 3675652

About 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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

3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 3675652) has the molecular formula C30H22N5O4- and a molecular weight of 516.54 g/mol. Its IUPAC name is 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 Name: 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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: 3675652
• Molecular Formula: C30H22N5O4-
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.17
• IUPAC Name: 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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
• SMILES: O=C([O-])c1cccc(Nc2cc(N3CCN(c4ccccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
• InChI: InChI=1S/C30H23N5O4/c36-28-20-8-1-2-9-21(20)29-26-25(28)22(32-19-7-5-6-18(16-19)30(37)38)17-23(27(26)33-39-29)34-12-14-35(15-13-34)24-10-3-4-11-31-24/h1-11,16-17,32H,12-15H2,(H,37,38)/p-1
• InChIKey: NBJWILOMAMZDIZ-UHFFFAOYSA-M
• XLogP: 3.87
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 3675652) is 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 O=C([O-])c1cccc(Nc2cc(N3CCN(c4ccccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.

What is the InChIKey of 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 NBJWILOMAMZDIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H23N5O4/c36-28-20-8-1-2-9-21(20)29-26-25(28)22(32-19-7-5-6-18(16-19)30(37)38)17-23(27(26)33-39-29)34-12-14-35(15-13-34)24-10-3-4-11-31-24/h1-11,16-17,32H,12-15H2,(H,37,38)/p-1.

What are the key properties of 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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?

3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 516.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-oxo-12-(4-pyridin-2-ylpiperazin-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 3675652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).