3-[1-[1-[1-(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 88946126

About 3-[1-[1-[1-(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-[1-[1-[1-(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 88946126) has the molecular formula C38H30N6O6 and a molecular weight of 666.69 g/mol. Its IUPAC name is 3-[1-[1-[1-(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-[1-[1-[1-(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: 88946126
• Molecular Formula: C38H30N6O6
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.22
• IUPAC Name: 3-[1-[1-[1-(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: CCC(NC(C)N1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)NC(C)N1C(=O)c2cc(-n3ccnc3)cc3c2c(cc2ccoc23)C1=O
• InChI: InChI=1S/C38H30N6O6/c1-4-30(40-19(2)43-35(45)25-7-5-6-24-31(25)27(36(43)46)14-21-8-12-49-33(21)24)41-20(3)44-37(47)28-15-22-9-13-50-34(22)26-16-23(42-11-10-39-18-42)17-29(32(26)28)38(44)48/h5-20,30,40-41H,4H2,1-3H3
• InChIKey: AHDQOSWYXZCMPT-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 142.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-(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-[1-[1-[1-(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 88946126) is 3-[1-[1-[1-(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-[1-[1-[1-(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-[1-[1-[1-(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 CCC(NC(C)N1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)NC(C)N1C(=O)c2cc(-n3ccnc3)cc3c2c(cc2ccoc23)C1=O.

What is the InChIKey of 3-[1-[1-[1-(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 AHDQOSWYXZCMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O6/c1-4-30(40-19(2)43-35(45)25-7-5-6-24-31(25)27(36(43)46)14-21-8-12-49-33(21)24)41-20(3)44-37(47)28-15-22-9-13-50-34(22)26-16-23(42-11-10-39-18-42)17-29(32(26)28)38(44)48/h5-20,30,40-41H,4H2,1-3H3.

What are the key properties of 3-[1-[1-[1-(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-[1-[1-[1-(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 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[1-(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 88946126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).