(9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene

C54H61N9O5S — CID 129077052

About (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene

(9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene (PubChem CID 129077052) has the molecular formula C54H61N9O5S and a molecular weight of 948.21 g/mol. Its IUPAC name is (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene.

Molecular Properties

• Compound Name: (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
• PubChem CID: 129077052
• Molecular Formula: C54H61N9O5S
• Molecular Weight: 948.21 g/mol
• Exact Mass: 947.45
• IUPAC Name: (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
• SMILES: Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1N1CCN(C)CC1)N2C1/C=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)CO1
• InChI: InChI=1S/C54H61N9O5S/c1-39-33-56-54-59-52(39)41-10-7-9-40(29-41)34-64-25-5-6-26-65-35-42-31-46(13-14-49(42)62-22-20-60(2)21-23-62)63(54)51-11-8-27-66-36-43-30-45(12-15-50(43)67-28-24-61-18-3-4-19-61)57-53-55-17-16-48(58-53)44-32-47(37-68-51)69-38-44/h5-17,29-33,38,51H,3-4,18-28,34-37H2,1-2H3,(H,55,57,58)/b6-5+,11-8+
• InChIKey: SHQGCKADRQGPTB-BXROQLSZSA-N
• XLogP: 9.31
• TPSA: 122.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.21
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene?

The IUPAC name of (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene (CID 129077052) is (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene.

What is the SMILES notation for (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene?

The canonical SMILES for (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene is Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1N1CCN(C)CC1)N2C1/C=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)CO1.

What is the InChIKey of (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene?

The InChIKey is SHQGCKADRQGPTB-BXROQLSZSA-N. The full InChI is InChI=1S/C54H61N9O5S/c1-39-33-56-54-59-52(39)41-10-7-9-40(29-41)34-64-25-5-6-26-65-35-42-31-46(13-14-49(42)62-22-20-60(2)21-23-62)63(54)51-11-8-27-66-36-43-30-45(12-15-50(43)67-28-24-61-18-3-4-19-61)57-53-55-17-16-48(58-53)44-32-47(37-68-51)69-38-44/h5-17,29-33,38,51H,3-4,18-28,34-37H2,1-2H3,(H,55,57,58)/b6-5+,11-8+.

What are the key properties of (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene?

(9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene has a molecular weight of 948.21 g/mol, XLogP of 9.31, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-8-[(16E)-3-methyl-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-decaen-7-yl]-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 129077052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).