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

C30H33N9O4 — CID 159391254

About 5-[3-methoxy-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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 159391254) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 5-[3-methoxy-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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: 159391254
• Molecular Formula: C30H33N9O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.27
• IUPAC Name: 5-[3-methoxy-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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)-c2cnc3c(c2)N(CCCC=CC4)C(=O)CO3)cc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C30H33N9O4/c1-35-9-11-36(12-10-35)21-13-20(14-23(15-21)42-2)33-30-32-18-24-27(34-30)39-22-16-25-28(31-17-22)43-19-26(40)37(25)7-5-3-4-6-8-38(39)29(24)41/h4,6,13-18H,3,5,7-12,19H2,1-2H3,(H,32,33,34)
• InChIKey: XGEVQAYFWBWWOH-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 122.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 159391254) is 5-[3-methoxy-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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)-c2cnc3c(c2)N(CCCC=CC4)C(=O)CO3)cc(N2CCN(C)CC2)c1.

What is the InChIKey of 5-[3-methoxy-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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 XGEVQAYFWBWWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-35-9-11-36(12-10-35)21-13-20(14-23(15-21)42-2)33-30-32-18-24-27(34-30)39-22-16-25-28(31-17-22)43-19-26(40)37(25)7-5-3-4-6-8-38(39)29(24)41/h4,6,13-18H,3,5,7-12,19H2,1-2H3,(H,32,33,34).

What are the key properties of 5-[3-methoxy-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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 583.65 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methoxy-5-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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 159391254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).