18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one

C₁₀₈H₁₁₆N₃₆O₈ — CID 158925016

About 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one

18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one (PubChem CID 158925016) has the molecular formula C₁₀₈H₁₁₆N₃₆O₈ and a molecular weight of 2046.36 g/mol. Its IUPAC name is 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one.

Molecular Properties

• Compound Name: 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
• PubChem CID: 158925016
• Molecular Formula: C₁₀₈H₁₁₆N₃₆O₈
• Molecular Weight: 2046.36 g/mol
• Exact Mass: 2044.98
• IUPAC Name: 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
• SMILES: CC(C)Nc1nc2nc3c(cnn13)CCCCC(=O)Nc1cccc(c1)N2.CCCNc1nc2nc3c(cnn13)CCCCC(=O)Nc1cccc(c1)N2.CCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.CCOc1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.O=C1CCCCc2cnn3c(Nc4cccnc4)nc(nc23)Nc2cccc(c2)N1
• InChI: InChI=1S/C25H25N7O3.C24H25N7O2.C21H20N8O.2C19H23N7O/c1-2-35-23(34)16-8-5-9-18(13-16)29-25-31-24-28-20-11-6-10-19(14-20)27-21(33)12-4-3-7-17-15-26-32(25)22(17)30-24;1-2-33-20-11-6-10-19(14-20)28-24-30-23-27-18-9-5-8-17(13-18)26-21(32)12-4-3-7-16-15-25-31(24)22(16)29-23;30-18-9-2-1-5-14-12-23-29-19(14)27-20(25-16-7-3-6-15(11-16)24-18)28-21(29)26-17-8-4-10-22-13-17;1-12(2)21-19-25-18-23-15-8-5-7-14(10-15)22-16(27)9-4-3-6-13-11-20-26(19)17(13)24-18;1-2-10-20-19-25-18-23-15-8-5-7-14(11-15)22-16(27)9-4-3-6-13-12-21-26(19)17(13)24-18/h5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,27,33)(H2,28,29,30,31);5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,26,32)(H2,27,28,29,30);3-4,6-8,10-13H,1-2,5,9H2,(H,24,30)(H2,25,26,27,28);5,7-8,10-12H,3-4,6,9H2,1-2H3,(H,22,27)(H2,21,23,24,25);5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,22,27)(H2,20,23,24,25)
• InChIKey: JIICJDWIYBOCSP-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 529.62 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 15
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.36
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?

The IUPAC name of 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one (CID 158925016) is 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one.

What is the SMILES notation for 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?

The canonical SMILES for 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one is CC(C)Nc1nc2nc3c(cnn13)CCCCC(=O)Nc1cccc(c1)N2.CCCNc1nc2nc3c(cnn13)CCCCC(=O)Nc1cccc(c1)N2.CCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.CCOc1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.O=C1CCCCc2cnn3c(Nc4cccnc4)nc(nc23)Nc2cccc(c2)N1.

What is the InChIKey of 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?

The InChIKey is JIICJDWIYBOCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3.C24H25N7O2.C21H20N8O.2C19H23N7O/c1-2-35-23(34)16-8-5-9-18(13-16)29-25-31-24-28-20-11-6-10-19(14-20)27-21(33)12-4-3-7-17-15-26-32(25)22(17)30-24;1-2-33-20-11-6-10-19(14-20)28-24-30-23-27-18-9-5-8-17(13-18)26-21(32)12-4-3-7-16-15-25-31(24)22(16)29-23;30-18-9-2-1-5-14-12-23-29-19(14)27-20(25-16-7-3-6-15(11-16)24-18)28-21(29)26-17-8-4-10-22-13-17;1-12(2)21-19-25-18-23-15-8-5-7-14(10-15)22-16(27)9-4-3-6-13-11-20-26(19)17(13)24-18;1-2-10-20-19-25-18-23-15-8-5-7-14(11-15)22-16(27)9-4-3-6-13-12-21-26(19)17(13)24-18/h5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,27,33)(H2,28,29,30,31);5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,26,32)(H2,27,28,29,30);3-4,6-8,10-13H,1-2,5,9H2,(H,24,30)(H2,25,26,27,28);5,7-8,10-12H,3-4,6,9H2,1-2H3,(H,22,27)(H2,21,23,24,25);5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,22,27)(H2,20,23,24,25).

What are the key properties of 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?

18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one has a molecular weight of 2046.36 g/mol, XLogP of 19.51, 15 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3-ethoxyanilino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;18-(propan-2-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(propylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;18-(pyridin-3-ylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one is sourced from PubChem (CID 158925016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158925016 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.