6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane

C50H45N9O11 — CID 158057278

About 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane

6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane (PubChem CID 158057278) has the molecular formula C50H45N9O11 and a molecular weight of 947.96 g/mol. Its IUPAC name is 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane.

Molecular Properties

• Compound Name: 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane
• PubChem CID: 158057278
• Molecular Formula: C50H45N9O11
• Molecular Weight: 947.96 g/mol
• Exact Mass: 947.32
• IUPAC Name: 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane
• SMILES: C1CCOC1.NCCCn1ccnc1.O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O
• InChI: InChI=1S/C26H22N6O4.C14H4O6.C6H11N3.C4H8O/c33-23-17-3-5-19-22-20(26(36)32(25(19)35)12-2-10-30-14-8-28-16-30)6-4-18(21(17)22)24(34)31(23)11-1-9-29-13-7-27-15-29;15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11;7-2-1-4-9-5-3-8-6-9;1-2-4-5-3-1/h3-8,13-16H,1-2,9-12H2;1-4H;3,5-6H,1-2,4,7H2;1-4H2
• InChIKey: FKFDAWLXAARRGQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 250.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.96
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane?

The IUPAC name of 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane (CID 158057278) is 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane.

What is the SMILES notation for 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane?

The canonical SMILES for 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane is C1CCOC1.NCCCn1ccnc1.O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O.

What is the InChIKey of 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane?

The InChIKey is FKFDAWLXAARRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4.C14H4O6.C6H11N3.C4H8O/c33-23-17-3-5-19-22-20(26(36)32(25(19)35)12-2-10-30-14-8-28-16-30)6-4-18(21(17)22)24(34)31(23)11-1-9-29-13-7-27-15-29;15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11;7-2-1-4-9-5-3-8-6-9;1-2-4-5-3-1/h3-8,13-16H,1-2,9-12H2;1-4H;3,5-6H,1-2,4,7H2;1-4H2.

What are the key properties of 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane?

6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane has a molecular weight of 947.96 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane is sourced from PubChem (CID 158057278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).