6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene

C116H108N16O4 — CID 157410439

About 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene

6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene (PubChem CID 157410439) has the molecular formula C116H108N16O4 and a molecular weight of 1790.25 g/mol. Its IUPAC name is 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene.

Molecular Properties

• Compound Name: 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene
• PubChem CID: 157410439
• Molecular Formula: C116H108N16O4
• Molecular Weight: 1790.25 g/mol
• Exact Mass: 1788.87
• IUPAC Name: 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene
• SMILES: CC=CCc1ncc(-c2ccc3c(c2)COc2cc4c(cc2-3)CCc2[nH]c(CC=CC)nc2-4)[nH]1.CC=CCc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CC=CC)nc54)cc2-3)[nH]1.CC=CCc1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(CC=CC)nc2-4)[nH]1.CC=CCc1ncc(-c2ccc3c(c2)OCc2cc4c(ccc5[nH]c(CC=CC)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C29H28N4O.C29H26N4O.C29H28N4O.C29H26N4O/c2*1-3-5-7-27-30-16-25(32-27)19-9-11-21-20(13-19)17-34-26-15-22-18(14-23(21)26)10-12-24-29(22)33-28(31-24)8-6-4-2;2*1-3-5-7-27-30-16-25(32-27)19-9-11-21-22-13-18-10-12-24-29(33-28(31-24)8-6-4-2)23(18)14-20(22)17-34-26(21)15-19/h3-6,9,11,13-16H,7-8,10,12,17H2,1-2H3,(H,30,32)(H,31,33);3-6,9-16H,7-8,17H2,1-2H3,(H,30,32)(H,31,33);3-6,9,11,13-16H,7-8,10,12,17H2,1-2H3,(H,30,32)(H,31,33);3-6,9-16H,7-8,17H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: BOFKHPNEXBEPKS-UHFFFAOYSA-N
• XLogP: 26.53
• TPSA: 266.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.25
LogP ≤ 5	26.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene?

The IUPAC name of 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene (CID 157410439) is 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene.

What is the SMILES notation for 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene?

The canonical SMILES for 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene is CC=CCc1ncc(-c2ccc3c(c2)COc2cc4c(cc2-3)CCc2[nH]c(CC=CC)nc2-4)[nH]1.CC=CCc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CC=CC)nc54)cc2-3)[nH]1.CC=CCc1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(CC=CC)nc2-4)[nH]1.CC=CCc1ncc(-c2ccc3c(c2)OCc2cc4c(ccc5[nH]c(CC=CC)nc54)cc2-3)[nH]1.

What is the InChIKey of 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene?

The InChIKey is BOFKHPNEXBEPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O.C29H26N4O.C29H28N4O.C29H26N4O/c2*1-3-5-7-27-30-16-25(32-27)19-9-11-21-20(13-19)17-34-26-15-22-18(14-23(21)26)10-12-24-29(22)33-28(31-24)8-6-4-2;2*1-3-5-7-27-30-16-25(32-27)19-9-11-21-22-13-18-10-12-24-29(33-28(31-24)8-6-4-2)23(18)14-20(22)17-34-26(21)15-19/h3-6,9,11,13-16H,7-8,10,12,17H2,1-2H3,(H,30,32)(H,31,33);3-6,9-16H,7-8,17H2,1-2H3,(H,30,32)(H,31,33);3-6,9,11,13-16H,7-8,10,12,17H2,1-2H3,(H,30,32)(H,31,33);3-6,9-16H,7-8,17H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene?

6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene has a molecular weight of 1790.25 g/mol, XLogP of 26.53, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene;6-but-2-enyl-17-(2-but-2-enyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene is sourced from PubChem (CID 157410439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).