3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione

C38H30N6O6 — CID 44815686

About 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione

3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione (PubChem CID 44815686) has the molecular formula C38H30N6O6 and a molecular weight of 666.69 g/mol. Its IUPAC name is 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
• PubChem CID: 44815686
• Molecular Formula: C38H30N6O6
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.22
• IUPAC Name: 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
• SMILES: O=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cc(-n3ccnc3)cc3c2c(cc2ccoc23)C1=O
• InChI: InChI=1S/C38H30N6O6/c45-35-26-4-1-3-25-31(26)28(17-22-5-15-49-33(22)25)36(46)43(35)13-10-39-7-2-8-40-11-14-44-37(47)29-18-23-6-16-50-34(23)27-19-24(42-12-9-41-21-42)20-30(32(27)29)38(44)48/h1,3-6,9,12,15-21,39-40H,2,7-8,10-11,13-14H2
• InChIKey: LJHHEYUPDJCGPZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 142.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?

The IUPAC name of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione (CID 44815686) is 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione.

What is the SMILES notation for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?

The canonical SMILES for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione is O=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cc(-n3ccnc3)cc3c2c(cc2ccoc23)C1=O.

What is the InChIKey of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?

The InChIKey is LJHHEYUPDJCGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O6/c45-35-26-4-1-3-25-31(26)28(17-22-5-15-49-33(22)25)36(46)43(35)13-10-39-7-2-8-40-11-14-44-37(47)29-18-23-6-16-50-34(23)27-19-24(42-12-9-41-21-42)20-30(32(27)29)38(44)48/h1,3-6,9,12,15-21,39-40H,2,7-8,10-11,13-14H2.

What are the key properties of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?

3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione has a molecular weight of 666.69 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione is sourced from PubChem (CID 44815686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).