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

C31H29N3O6 — CID 4303153

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

ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate (PubChem CID 4303153) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate
• PubChem CID: 4303153
• Molecular Formula: C31H29N3O6
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.21
• IUPAC Name: ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)c1cccc(Nc2cc(N3CCC(C(=O)OCC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
• InChI: InChI=1S/C31H29N3O6/c1-3-38-30(36)18-12-14-34(15-13-18)24-17-23(32-20-9-7-8-19(16-20)31(37)39-4-2)25-26-27(24)33-40-29(26)22-11-6-5-10-21(22)28(25)35/h5-11,16-18,32H,3-4,12-15H2,1-2H3
• InChIKey: QEKVGSZDDHHAHU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.74
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 ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate (CID 4303153) is ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate is CCOC(=O)c1cccc(Nc2cc(N3CCC(C(=O)OCC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.

What is the InChIKey of ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate?

The InChIKey is QEKVGSZDDHHAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-3-38-30(36)18-12-14-34(15-13-18)24-17-23(32-20-9-7-8-19(16-20)31(37)39-4-2)25-26-27(24)33-40-29(26)22-11-6-5-10-21(22)28(25)35/h5-11,16-18,32H,3-4,12-15H2,1-2H3.

What are the key properties of ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate?

ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate is sourced from PubChem (CID 4303153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).