methyl 4-[12-(3-methylpiperidin-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]benzoate

C28H24N2O4 — CID 71463116

About methyl 4-[12-(3-methylpiperidin-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]benzoate

methyl 4-[12-(3-methylpiperidin-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]benzoate (PubChem CID 71463116) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 4-[12-(3-methylpiperidin-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]benzoate.

Molecular Properties

• Compound Name: methyl 4-[12-(3-methylpiperidin-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]benzoate
• PubChem CID: 71463116
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: methyl 4-[12-(3-methylpiperidin-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]benzoate
• SMILES: COC(=O)c1ccc(-c2cc(N3CCCC(C)C3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
• InChI: InChI=1S/C28H24N2O4/c1-16-6-5-13-30(15-16)22-14-21(17-9-11-18(12-10-17)28(32)33-2)23-24-25(22)29-34-27(24)20-8-4-3-7-19(20)26(23)31/h3-4,7-12,14,16H,5-6,13,15H2,1-2H3
• InChIKey: CGUKFIIIWOYBCV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[12-(3-methylpiperidin-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]benzoate?

The IUPAC name of methyl 4-[12-(3-methylpiperidin-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]benzoate (CID 71463116) is methyl 4-[12-(3-methylpiperidin-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]benzoate.

What is the SMILES notation for methyl 4-[12-(3-methylpiperidin-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]benzoate?

The canonical SMILES for methyl 4-[12-(3-methylpiperidin-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]benzoate is COC(=O)c1ccc(-c2cc(N3CCCC(C)C3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.

What is the InChIKey of methyl 4-[12-(3-methylpiperidin-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]benzoate?

The InChIKey is CGUKFIIIWOYBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-16-6-5-13-30(15-16)22-14-21(17-9-11-18(12-10-17)28(32)33-2)23-24-25(22)29-34-27(24)20-8-4-3-7-19(20)26(23)31/h3-4,7-12,14,16H,5-6,13,15H2,1-2H3.

What are the key properties of methyl 4-[12-(3-methylpiperidin-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]benzoate?

methyl 4-[12-(3-methylpiperidin-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]benzoate has a molecular weight of 452.51 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[12-(3-methylpiperidin-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]benzoate is sourced from PubChem (CID 71463116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).