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

C29H29N9O3 — CID 146338432

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

5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione (PubChem CID 146338432) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione.

Molecular Properties

• Compound Name: 5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione
• PubChem CID: 146338432
• Molecular Formula: C29H29N9O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.24
• IUPAC Name: 5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC#CC5)C(=O)CO4)cc2)CC1
• InChI: InChI=1S/C29H29N9O3/c1-34-14-16-35(17-15-34)21-8-6-20(7-9-21)31-29-30-18-22-26(33-29)38-24-11-10-23-27(32-24)36(25(39)19-41-23)12-4-2-3-5-13-37(38)28(22)40/h6-11,18H,2,4,12-17,19H2,1H3,(H,30,31,33)
• InChIKey: XEYHLWUYXOTJJR-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	2.00
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione?

The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione (CID 146338432) is 5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione.

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

The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione is CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC#CC5)C(=O)CO4)cc2)CC1.

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

The InChIKey is XEYHLWUYXOTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-34-14-16-35(17-15-34)21-8-6-20(7-9-21)31-29-30-18-22-26(33-29)38-24-11-10-23-27(32-24)36(25(39)19-41-23)12-4-2-3-5-13-37(38)28(22)40/h6-11,18H,2,4,12-17,19H2,1H3,(H,30,31,33).

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

5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione has a molecular weight of 551.61 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,21(25),22-hexaen-12-yne-9,18-dione is sourced from PubChem (CID 146338432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).