(16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene

C130H147N21O15 — CID 160735685

About (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene

(16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene (PubChem CID 160735685) has the molecular formula C130H147N21O15 and a molecular weight of 2243.74 g/mol. Its IUPAC name is (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene.

Molecular Properties

• Compound Name: (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene
• PubChem CID: 160735685
• Molecular Formula: C130H147N21O15
• Molecular Weight: 2243.74 g/mol
• Exact Mass: 2242.14
• IUPAC Name: (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene
• SMILES: C1=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1.C1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1.CN1CCN(c2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1.COc1ccc2cc1OCC/C=C/COCc1cc(ccc1N1CCN(C)CC1)Nc1nccc-2n1
• InChI: InChI=1S/C29H34N4O3.C28H33N5O3.C27H31N5O2.C26H30N4O4.C20H19N3O3/c1-2-14-33(13-1)15-6-18-36-28-10-9-26-20-25(28)22-35-17-4-3-16-34-21-23-7-5-8-24(19-23)27-11-12-30-29(31-26)32-27;1-32-12-14-33(15-13-32)25-8-7-23-18-22(25)20-35-16-4-3-5-17-36-27-19-21(6-9-26(27)34-2)24-10-11-29-28(30-23)31-24;1-31-11-13-32(14-12-31)26-8-7-24-18-23(26)20-34-16-3-2-15-33-19-21-5-4-6-22(17-21)25-9-10-28-27(29-24)30-25;1-2-12-30(11-1)13-16-33-24-7-5-21-17-20(24)18-31-14-3-4-15-32-19-22-6-8-25(34-22)23-9-10-27-26(28-21)29-23;1-2-11-25-14-17-6-7-19(26-17)18-8-9-21-20(23-18)22-16-5-3-4-15(12-16)13-24-10-1/h3-5,7-12,19-20H,1-2,6,13-18,21-22H2,(H,30,31,32);3-4,6-11,18-19H,5,12-17,20H2,1-2H3,(H,29,30,31);2-10,17-18H,11-16,19-20H2,1H3,(H,28,29,30);3-10,17H,1-2,11-16,18-19H2,(H,27,28,29);1-9,12H,10-11,13-14H2,(H,21,22,23)/b2*4-3+;3-2+;4-3+;2-1+
• InChIKey: RUXMIOVWWQNUJE-HCBGMOGASA-N
• XLogP: 22.74
• TPSA: 354.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 12
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.74
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?

The IUPAC name of (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene (CID 160735685) is (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene.

What is the SMILES notation for (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?

The canonical SMILES for (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene is C1=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1.C1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1.CN1CCN(c2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1.COc1ccc2cc1OCC/C=C/COCc1cc(ccc1N1CCN(C)CC1)Nc1nccc-2n1.

What is the InChIKey of (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?

The InChIKey is RUXMIOVWWQNUJE-HCBGMOGASA-N. The full InChI is InChI=1S/C29H34N4O3.C28H33N5O3.C27H31N5O2.C26H30N4O4.C20H19N3O3/c1-2-14-33(13-1)15-6-18-36-28-10-9-26-20-25(28)22-35-17-4-3-16-34-21-23-7-5-8-24(19-23)27-11-12-30-29(31-26)32-27;1-32-12-14-33(15-13-32)25-8-7-23-18-22(25)20-35-16-4-3-5-17-36-27-19-21(6-9-26(27)34-2)24-10-11-29-28(30-23)31-24;1-31-11-13-32(14-12-31)26-8-7-24-18-23(26)20-34-16-3-2-15-33-19-21-5-4-6-22(17-21)25-9-10-28-27(29-24)30-25;1-2-12-30(11-1)13-16-33-24-7-5-21-17-20(24)18-31-14-3-4-15-32-19-22-6-8-25(34-22)23-9-10-27-26(28-21)29-23;1-2-11-25-14-17-6-7-19(26-17)18-8-9-21-20(23-18)22-16-5-3-4-15(12-16)13-24-10-1/h3-5,7-12,19-20H,1-2,6,13-18,21-22H2,(H,30,31,32);3-4,6-11,18-19H,5,12-17,20H2,1-2H3,(H,29,30,31);2-10,17-18H,11-16,19-20H2,1H3,(H,28,29,30);3-10,17H,1-2,11-16,18-19H2,(H,27,28,29);1-9,12H,10-11,13-14H2,(H,21,22,23)/b2*4-3+;3-2+;4-3+;2-1+.

What are the key properties of (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?

(16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene has a molecular weight of 2243.74 g/mol, XLogP of 22.74, 12 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-22-methoxy-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene is sourced from PubChem (CID 160735685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).