11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene

C30H38N6O3 — CID 118930337

About 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene

11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene (PubChem CID 118930337) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene.

Molecular Properties

• Compound Name: 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
• PubChem CID: 118930337
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
• SMILES: CN1CCN(C2CCN(c3ccc4cc3OCCOCCOc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1
• InChI: InChI=1S/C30H38N6O3/c1-34-13-15-35(16-14-34)25-8-11-36(12-9-25)28-6-5-24-22-29(28)39-20-18-37-17-19-38-26-4-2-3-23(21-26)27-7-10-31-30(32-24)33-27/h2-7,10,21-22,25H,8-9,11-20H2,1H3,(H,31,32,33)
• InChIKey: BXIVAVIMFMRSQF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 75.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene?

The IUPAC name of 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene (CID 118930337) is 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene.

What is the SMILES notation for 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene?

The canonical SMILES for 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene is CN1CCN(C2CCN(c3ccc4cc3OCCOCCOc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1.

What is the InChIKey of 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene?

The InChIKey is BXIVAVIMFMRSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-34-13-15-35(16-14-34)25-8-11-36(12-9-25)28-6-5-24-22-29(28)39-20-18-37-17-19-38-26-4-2-3-23(21-26)27-7-10-31-30(32-24)33-27/h2-7,10,21-22,25H,8-9,11-20H2,1H3,(H,31,32,33).

What are the key properties of 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene?

11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene has a molecular weight of 530.67 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene is sourced from PubChem (CID 118930337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).