(12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C31H34N8O3 — CID 146338284

About (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 146338284) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

• Compound Name: (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• PubChem CID: 146338284
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• SMILES: CC1CN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCC/C=C/C5)C(=O)CO4)cc2)CCN1C
• InChI: InChI=1S/C31H34N8O3/c1-21-19-36(16-15-35(21)2)23-9-7-22(8-10-23)33-31-32-18-25-29(34-31)39-24-11-12-27-26(17-24)37(28(40)20-42-27)13-5-3-4-6-14-38(39)30(25)41/h4,6-12,17-18,21H,3,5,13-16,19-20H2,1-2H3,(H,32,33,34)/b6-4+
• InChIKey: DTTWUHXUCCBBIV-GQCTYLIASA-N
• XLogP: 3.54
• TPSA: 100.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The IUPAC name of (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 146338284) is (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

What is the SMILES notation for (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The canonical SMILES for (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is CC1CN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCC/C=C/C5)C(=O)CO4)cc2)CCN1C.

What is the InChIKey of (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The InChIKey is DTTWUHXUCCBBIV-GQCTYLIASA-N. The full InChI is InChI=1S/C31H34N8O3/c1-21-19-36(16-15-35(21)2)23-9-7-22(8-10-23)33-31-32-18-25-29(34-31)39-24-11-12-27-26(17-24)37(28(40)20-42-27)13-5-3-4-6-14-38(39)30(25)41/h4,6-12,17-18,21H,3,5,13-16,19-20H2,1-2H3,(H,32,33,34)/b6-4+.

What are the key properties of (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

(12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 566.67 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 146338284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).