1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate

C₈₇H₇₇I₂N₅O₂₀ — CID 158830060

About 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate

1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 158830060) has the molecular formula C₈₇H₇₇I₂N₅O₂₀ and a molecular weight of 1766.40 g/mol. Its IUPAC name is 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 158830060
• Molecular Formula: C₈₇H₇₇I₂N₅O₂₀
• Molecular Weight: 1766.40 g/mol
• Exact Mass: 1765.33
• IUPAC Name: 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate
• SMILES: C=C(N)C1Cc2cc(OC)c(OC)cc2-c2cnc3cc4c(cc3c21)OCO4.CCOC(=O)/C(=C/c1cc(OC)c(OC)cc1I)c1ccnc2cc3c(cc12)OCO3.COc1cc(I)c(/C=C(/CO)c2ccnc3cc4c(cc23)OCO4)cc1OC.COc1cc2c(cc1OC)-c1cnc3cc4c(cc3c1C(CO)C2)OCO4
• InChI: InChI=1S/C23H20INO6.C22H20N2O4.C21H18INO5.C21H19NO5/c1-4-29-23(26)16(7-13-8-19(27-2)20(28-3)10-17(13)24)14-5-6-25-18-11-22-21(9-15(14)18)30-12-31-22;1-11(23)13-4-12-5-18(25-2)19(26-3)6-14(12)16-9-24-17-8-21-20(27-10-28-21)7-15(17)22(13)16;1-25-18-6-12(16(22)8-19(18)26-2)5-13(10-24)14-3-4-23-17-9-21-20(7-15(14)17)27-11-28-21;1-24-17-4-11-3-12(9-23)21-14-6-19-20(27-10-26-19)7-16(14)22-8-15(21)13(11)5-18(17)25-2/h5-11H,4,12H2,1-3H3;5-9,13H,1,4,10,23H2,2-3H3;3-9,24H,10-11H2,1-2H3;4-8,12,23H,3,9-10H2,1-2H3/b16-7+;;13-5-
• InChIKey: IWXWUAUUOXJWGY-YGSCBEPLSA-N
• XLogP: 15.85
• TPSA: 292.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.40
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	3
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 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate (CID 158830060) is 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate is C=C(N)C1Cc2cc(OC)c(OC)cc2-c2cnc3cc4c(cc3c21)OCO4.CCOC(=O)/C(=C/c1cc(OC)c(OC)cc1I)c1ccnc2cc3c(cc12)OCO3.COc1cc(I)c(/C=C(/CO)c2ccnc3cc4c(cc23)OCO4)cc1OC.COc1cc2c(cc1OC)-c1cnc3cc4c(cc3c1C(CO)C2)OCO4.

What is the InChIKey of 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is IWXWUAUUOXJWGY-YGSCBEPLSA-N. The full InChI is InChI=1S/C23H20INO6.C22H20N2O4.C21H18INO5.C21H19NO5/c1-4-29-23(26)16(7-13-8-19(27-2)20(28-3)10-17(13)24)14-5-6-25-18-11-22-21(9-15(14)18)30-12-31-22;1-11(23)13-4-12-5-18(25-2)19(26-3)6-14(12)16-9-24-17-8-21-20(27-10-28-21)7-15(17)22(13)16;1-25-18-6-12(16(22)8-19(18)26-2)5-13(10-24)14-3-4-23-17-9-21-20(7-15(14)17)27-11-28-21;1-24-17-4-11-3-12(9-23)21-14-6-19-20(27-10-26-19)7-16(14)22-8-15(21)13(11)5-18(17)25-2/h5-11H,4,12H2,1-3H3;5-9,13H,1,4,10,23H2,2-3H3;3-9,24H,10-11H2,1-2H3;4-8,12,23H,3,9-10H2,1-2H3/b16-7+;;13-5-;.

What are the key properties of 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate?

1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 1766.40 g/mol, XLogP of 15.85, 17 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(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-21-yl)ethenamine;(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-21-yl)methanol;(E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-en-1-ol;ethyl (E)-2-([1,3]dioxolo[4,5-g]quinolin-8-yl)-3-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 158830060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158830060 — identifiers, structure, computed properties (public domain)

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