6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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)

C108H108N16O4 — CID 158095573

About 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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) (PubChem CID 158095573) has the molecular formula C108H108N16O4 and a molecular weight of 1694.16 g/mol. Its IUPAC name is 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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).

Molecular Properties

• Compound Name: 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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)
• PubChem CID: 158095573
• Molecular Formula: C108H108N16O4
• Molecular Weight: 1694.16 g/mol
• Exact Mass: 1692.87
• IUPAC Name: 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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)
• SMILES: CC(C)c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C(C)C)nc54)cc2-3)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(C(C)C)nc2-4)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(C(C)C)nc2-4)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)OCc2cc4c(ccc5[nH]c(C(C)C)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C27H26N4O.2C27H28N4O.C27H26N4O/c1-14(2)26-28-12-23(30-26)17-5-7-19-18(9-17)13-32-24-11-20-16(10-21(19)24)6-8-22-25(20)31-27(29-22)15(3)4;3*1-14(2)26-28-12-23(30-26)17-5-7-19-20-9-16-6-8-22-25(31-27(29-22)15(3)4)21(16)10-18(20)13-32-24(19)11-17/h5-12,14-15H,13H2,1-4H3,(H,28,30)(H,29,31);2*5,7,9-12,14-15H,6,8,13H2,1-4H3,(H,28,30)(H,29,31);5-12,14-15H,13H2,1-4H3,(H,28,30)(H,29,31)
• InChIKey: FOPVEVAWVICAMA-UHFFFAOYSA-N
• XLogP: 26.57
• TPSA: 266.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1694.16
LogP ≤ 5	26.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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)?

The IUPAC name of 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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) (CID 158095573) is 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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).

What is the SMILES notation for 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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)?

The canonical SMILES for 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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) is CC(C)c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C(C)C)nc54)cc2-3)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(C(C)C)nc2-4)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(C(C)C)nc2-4)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)OCc2cc4c(ccc5[nH]c(C(C)C)nc54)cc2-3)[nH]1.

What is the InChIKey of 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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)?

The InChIKey is FOPVEVAWVICAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O.2C27H28N4O.C27H26N4O/c1-14(2)26-28-12-23(30-26)17-5-7-19-18(9-17)13-32-24-11-20-16(10-21(19)24)6-8-22-25(20)31-27(29-22)15(3)4;3*1-14(2)26-28-12-23(30-26)17-5-7-19-20-9-16-6-8-22-25(31-27(29-22)15(3)4)21(16)10-18(20)13-32-24(19)11-17/h5-12,14-15H,13H2,1-4H3,(H,28,30)(H,29,31);2*5,7,9-12,14-15H,6,8,13H2,1-4H3,(H,28,30)(H,29,31);5-12,14-15H,13H2,1-4H3,(H,28,30)(H,29,31).

What are the key properties of 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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) has a molecular weight of 1694.16 g/mol, XLogP of 26.57, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-propan-2-yl-17-(2-propan-2-yl-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-propan-2-yl-17-(2-propan-2-yl-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;bis(6-propan-2-yl-17-(2-propan-2-yl-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) is sourced from PubChem (CID 158095573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).