(12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one

C31H36N8O3 — CID 146338324

About (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one

(12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one (PubChem CID 146338324) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one.

Molecular Properties

• Compound Name: (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one
• PubChem CID: 146338324
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one
• SMILES: COc1cc(Nc2ncc3c(=O)n4n(c3n2)-c2ccc3c(c2)N(CCC/C=C/C4)CCO3)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C31H36N8O3/c1-35-13-15-37(16-14-35)25-9-7-22(19-28(25)41-2)33-31-32-21-24-29(34-31)39-23-8-10-27-26(20-23)36(17-18-42-27)11-5-3-4-6-12-38(39)30(24)40/h4,6-10,19-21H,3,5,11-18H2,1-2H3,(H,32,33,34)/b6-4+
• InChIKey: ULFCXKYAPVBEQT-GQCTYLIASA-N
• XLogP: 3.63
• TPSA: 92.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.63
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 (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one?

The IUPAC name of (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one (CID 146338324) is (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one.

What is the SMILES notation for (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one?

The canonical SMILES for (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one is COc1cc(Nc2ncc3c(=O)n4n(c3n2)-c2ccc3c(c2)N(CCC/C=C/C4)CCO3)ccc1N1CCN(C)CC1.

What is the InChIKey of (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one?

The InChIKey is ULFCXKYAPVBEQT-GQCTYLIASA-N. The full InChI is InChI=1S/C31H36N8O3/c1-35-13-15-37(16-14-35)25-9-7-22(19-28(25)41-2)33-31-32-21-24-29(34-31)39-23-8-10-27-26(20-23)36(17-18-42-27)11-5-3-4-6-12-38(39)30(24)40/h4,6-10,19-21H,3,5,11-18H2,1-2H3,(H,32,33,34)/b6-4+.

What are the key properties of (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one?

(12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one has a molecular weight of 568.68 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-5-[3-methoxy-4-(4-methylpiperazin-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-heptaen-9-one is sourced from PubChem (CID 146338324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).