bis(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);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)-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

C108H108N16O4 — CID 158336610

IUPACbis(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);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)-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
SMILESCC(C)c1ncc(-c2ccc3c(c2)COc2cc4c(cc2-3)CCc2[nH]c(C(C)C)nc2-4)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C(C)C)nc54)cc2-3)[nH]1.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
InChIInChI=1S/C27H28N4O.2C27H26N4O.C27H28N4O/c3*1-14(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;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/h5,7,9-12,14-15H,6,8,13H2,1-4H3,(H,28,30)(H,29,31);2*5-12,14-15H,13H2,1-4H3,(H,28,30)(H,29,31);5,7,9-12,14-15H,6,8,13H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyGQQSUFJVCSSLNG-UHFFFAOYSA-N
MW1694.16 g/mol
LogP26.57
Rot. Bonds12

About bis(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);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)-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

bis(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);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)-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 158336610) has the molecular formula C108H108N16O4 and a molecular weight of 1694.16 g/mol. Its IUPAC name is bis(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);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)-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 Namebis(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);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)-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 CID158336610
Molecular FormulaC108H108N16O4
Molecular Weight1694.16 g/mol
Exact Mass1692.87
IUPAC Namebis(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);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)-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
SMILESCC(C)c1ncc(-c2ccc3c(c2)COc2cc4c(cc2-3)CCc2[nH]c(C(C)C)nc2-4)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C(C)C)nc54)cc2-3)[nH]1.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
InChIInChI=1S/C27H28N4O.2C27H26N4O.C27H28N4O/c3*1-14(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;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/h5,7,9-12,14-15H,6,8,13H2,1-4H3,(H,28,30)(H,29,31);2*5-12,14-15H,13H2,1-4H3,(H,28,30)(H,29,31);5,7,9-12,14-15H,6,8,13H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyGQQSUFJVCSSLNG-UHFFFAOYSA-N
XLogP26.57
TPSA266.36 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.16
LogP ≤ 526.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze bis(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);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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(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);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)-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 bis(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);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)-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 158336610) is bis(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);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)-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 bis(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);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)-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 bis(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);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)-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(C)c1ncc(-c2ccc3c(c2)COc2cc4c(cc2-3)CCc2[nH]c(C(C)C)nc2-4)[nH]1.CC(C)c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C(C)C)nc54)cc2-3)[nH]1.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.
What is the InChIKey of bis(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);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)-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 GQQSUFJVCSSLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O.2C27H26N4O.C27H28N4O/c3*1-14(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;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/h5,7,9-12,14-15H,6,8,13H2,1-4H3,(H,28,30)(H,29,31);2*5-12,14-15H,13H2,1-4H3,(H,28,30)(H,29,31);5,7,9-12,14-15H,6,8,13H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of bis(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);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)-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?
bis(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);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)-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 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 bis(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);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)-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 158336610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).