2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane

C₉₁H₉₃I₂N₅O₂₀ — CID 159024676

About 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane

2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane (PubChem CID 159024676) has the molecular formula C₉₁H₉₃I₂N₅O₂₀ and a molecular weight of 1830.57 g/mol. Its IUPAC name is 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane.

Molecular Properties

• Compound Name: 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane
• PubChem CID: 159024676
• Molecular Formula: C₉₁H₉₃I₂N₅O₂₀
• Molecular Weight: 1830.57 g/mol
• Exact Mass: 1829.45
• IUPAC Name: 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane
• SMILES: C.C.C.C.CCOC(=O)/C(=C/c1ccnc2cc3c(cc12)OCO3)c1cc(OC)c(OC)cc1I.COc1cc(I)c(C(CO)Cc2ccnc3cc4c(cc23)OCO4)cc1OC.COc1cc2c(cc1OC)C(CC#N)Cc1c-2cnc2cc3c(cc12)OCO3.COc1cc2c(cc1OC)C(CO)Cc1c-2cnc2cc3c(cc12)OCO3
• InChI: InChI=1S/C23H20INO6.C22H18N2O4.C21H20INO5.C21H19NO5.4CH4/c1-4-29-23(26)16(15-9-19(27-2)20(28-3)10-17(15)24)7-13-5-6-25-18-11-22-21(8-14(13)18)30-12-31-22;1-25-19-6-13-12(3-4-23)5-14-16-8-21-22(28-11-27-21)9-18(16)24-10-17(14)15(13)7-20(19)26-2;1-25-18-6-14(16(22)8-19(18)26-2)13(10-24)5-12-3-4-23-17-9-21-20(7-15(12)17)27-11-28-21;1-24-18-4-12-11(9-23)3-13-15-6-20-21(27-10-26-20)7-17(15)22-8-16(13)14(12)5-19(18)25-2;;;;/h5-11H,4,12H2,1-3H3;6-10,12H,3,5,11H2,1-2H3;3-4,6-9,13,24H,5,10-11H2,1-2H3;4-8,11,23H,3,9-10H2,1-2H3;4*1H4/b16-7+
• InChIKey: JUDDUCDJVVRVML-NYAOWZLZSA-N
• XLogP: 18.62
• TPSA: 289.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.57
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane?

The IUPAC name of 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane (CID 159024676) is 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane.

What is the SMILES notation for 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane?

The canonical SMILES for 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane is C.C.C.C.CCOC(=O)/C(=C/c1ccnc2cc3c(cc12)OCO3)c1cc(OC)c(OC)cc1I.COc1cc(I)c(C(CO)Cc2ccnc3cc4c(cc23)OCO4)cc1OC.COc1cc2c(cc1OC)C(CC#N)Cc1c-2cnc2cc3c(cc12)OCO3.COc1cc2c(cc1OC)C(CO)Cc1c-2cnc2cc3c(cc12)OCO3.

What is the InChIKey of 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane?

The InChIKey is JUDDUCDJVVRVML-NYAOWZLZSA-N. The full InChI is InChI=1S/C23H20INO6.C22H18N2O4.C21H20INO5.C21H19NO5.4CH4/c1-4-29-23(26)16(15-9-19(27-2)20(28-3)10-17(15)24)7-13-5-6-25-18-11-22-21(8-14(13)18)30-12-31-22;1-25-19-6-13-12(3-4-23)5-14-16-8-21-22(28-11-27-21)9-18(16)24-10-17(14)15(13)7-20(19)26-2;1-25-18-6-14(16(22)8-19(18)26-2)13(10-24)5-12-3-4-23-17-9-21-20(7-15(12)17)27-11-28-21;1-24-18-4-12-11(9-23)3-13-15-6-20-21(27-10-26-20)7-17(15)22-8-16(13)14(12)5-19(18)25-2;;;;/h5-11H,4,12H2,1-3H3;6-10,12H,3,5,11H2,1-2H3;3-4,6-9,13,24H,5,10-11H2,1-2H3;4-8,11,23H,3,9-10H2,1-2H3;4*1H4/b16-7+;;;;;;;.

What are the key properties of 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane?

2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane has a molecular weight of 1830.57 g/mol, XLogP of 18.62, 18 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)acetonitrile;(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl)methanol;3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)propan-1-ol;ethyl (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate;methane is sourced from PubChem (CID 159024676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159024676 — identifiers, structure, computed properties (public domain)

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