ethyl 3-[(8-oxo-12-pyrrolidin-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

C27H23N3O4 — CID 3618158

About ethyl 3-[(8-oxo-12-pyrrolidin-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-pyrrolidin-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 3618158) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 3-[(8-oxo-12-pyrrolidin-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: ethyl 3-[(8-oxo-12-pyrrolidin-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: 3618158
• Molecular Formula: C27H23N3O4
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.17
• IUPAC Name: ethyl 3-[(8-oxo-12-pyrrolidin-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: CCOC(=O)c1cccc(Nc2cc(N3CCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
• InChI: InChI=1S/C27H23N3O4/c1-2-33-27(32)16-8-7-9-17(14-16)28-20-15-21(30-12-5-6-13-30)24-23-22(20)25(31)18-10-3-4-11-19(18)26(23)34-29-24/h3-4,7-11,14-15,28H,2,5-6,12-13H2,1H3
• InChIKey: NSWARZWFEOHCDC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(8-oxo-12-pyrrolidin-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-pyrrolidin-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 3618158) is ethyl 3-[(8-oxo-12-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N3CCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.

What is the InChIKey of ethyl 3-[(8-oxo-12-pyrrolidin-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 NSWARZWFEOHCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-2-33-27(32)16-8-7-9-17(14-16)28-20-15-21(30-12-5-6-13-30)24-23-22(20)25(31)18-10-3-4-11-19(18)26(23)34-29-24/h3-4,7-11,14-15,28H,2,5-6,12-13H2,1H3.

What are the key properties of ethyl 3-[(8-oxo-12-pyrrolidin-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-pyrrolidin-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 453.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(8-oxo-12-pyrrolidin-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 3618158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).