bis(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

C72H59N15O14 — CID 161231924

About bis(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

bis(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 (PubChem CID 161231924) has the molecular formula C72H59N15O14 and a molecular weight of 1358.35 g/mol. Its IUPAC name is bis(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.

Molecular Properties

• Compound Name: bis(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
• PubChem CID: 161231924
• Molecular Formula: C72H59N15O14
• Molecular Weight: 1358.35 g/mol
• Exact Mass: 1357.44
• IUPAC Name: bis(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
• SMILES: NCCCn1ccnc1.O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O
• InChI: InChI=1S/2C26H22N6O4.C14H4O6.C6H11N3/c2*33-23-17-3-5-19-22-20(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/h2*3-8,13-16H,1-2,9-12H2;1-4H;3,5-6H,1-2,4,7H2
• InChIKey: UYWCFJPITDKBGF-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 351.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.35
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

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 bis(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?

The IUPAC name of bis(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 (CID 161231924) is bis(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.

What is the SMILES notation for bis(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?

The canonical SMILES for bis(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 is NCCCn1ccnc1.O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O.

What is the InChIKey of bis(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?

The InChIKey is UYWCFJPITDKBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22N6O4.C14H4O6.C6H11N3/c2*33-23-17-3-5-19-22-20(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/h2*3-8,13-16H,1-2,9-12H2;1-4H;3,5-6H,1-2,4,7H2.

What are the key properties of bis(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?

bis(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 has a molecular weight of 1358.35 g/mol, XLogP of 6.90, 19 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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 is sourced from PubChem (CID 161231924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).