5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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

C32H36N8O3 — CID 158340530

About 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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

5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 158340530) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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: 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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: 158340530
• Molecular Formula: C32H36N8O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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: COc1cc(Nc2ncc3c(=O)n4n(c3n2)-c2ccc3c(c2)N(CCCC=CC4)C(=O)CC3)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C32H36N8O3/c1-36-15-17-37(18-16-36)26-11-9-23(19-28(26)43-2)34-32-33-21-25-30(35-32)40-24-10-7-22-8-12-29(41)38(27(22)20-24)13-5-3-4-6-14-39(40)31(25)42/h4,6-7,9-11,19-21H,3,5,8,12-18H2,1-2H3,(H,33,34,35)
• InChIKey: XPITYFOBRBOHPW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 100.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	3.72
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 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 158340530) is 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 COc1cc(Nc2ncc3c(=O)n4n(c3n2)-c2ccc3c(c2)N(CCCC=CC4)C(=O)CC3)ccc1N1CCN(C)CC1.

What is the InChIKey of 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 XPITYFOBRBOHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-36-15-17-37(18-16-36)26-11-9-23(19-28(26)43-2)34-32-33-21-25-30(35-32)40-24-10-7-22-8-12-29(41)38(27(22)20-24)13-5-3-4-6-14-39(40)31(25)42/h4,6-7,9-11,19-21H,3,5,8,12-18H2,1-2H3,(H,33,34,35).

What are the key properties of 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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?

5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 580.69 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-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 158340530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).