(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione

C30H33N9O3 — CID 155363391

About (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione

(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione (PubChem CID 155363391) has the molecular formula C30H33N9O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione.

Molecular Properties

• Compound Name: (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione
• PubChem CID: 155363391
• Molecular Formula: C30H33N9O3
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.27
• IUPAC Name: (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC/C=C/C5)C(=O)CO4)cc2)CC1
• InChI: InChI=1S/C30H33N9O3/c1-35-15-17-36(18-16-35)22-9-7-21(8-10-22)32-30-31-19-23-27(34-30)39-25-12-11-24-28(33-25)37(26(40)20-42-24)13-5-3-2-4-6-14-38(39)29(23)41/h4,6-12,19H,2-3,5,13-18,20H2,1H3,(H,31,32,34)/b6-4+
• InChIKey: ZKGQUYMYEXQPIM-GQCTYLIASA-N
• XLogP: 2.94
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione?

The IUPAC name of (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione (CID 155363391) is (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione.

What is the SMILES notation for (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione?

The canonical SMILES for (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione is CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC/C=C/C5)C(=O)CO4)cc2)CC1.

What is the InChIKey of (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione?

The InChIKey is ZKGQUYMYEXQPIM-GQCTYLIASA-N. The full InChI is InChI=1S/C30H33N9O3/c1-35-15-17-36(18-16-35)22-9-7-21(8-10-22)32-30-31-19-23-27(34-30)39-25-12-11-24-28(33-25)37(26(40)20-42-24)13-5-3-2-4-6-14-38(39)29(23)41/h4,6-12,19H,2-3,5,13-18,20H2,1H3,(H,31,32,34)/b6-4+.

What are the key properties of (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione?

(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione has a molecular weight of 567.65 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione is sourced from PubChem (CID 155363391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).