(12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione

C31H35N9O3 — CID 155363437

About (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 155363437) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

• Compound Name: (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione
• PubChem CID: 155363437
• Molecular Formula: C31H35N9O3
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.29
• IUPAC Name: (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CC(C)(C)C/C=C/C5)C(=O)CO4)cc2)CC1
• InChI: InChI=1S/C31H35N9O3/c1-31(2)12-4-5-13-39-29(42)23-18-32-30(33-21-6-8-22(9-7-21)37-16-14-36(3)15-17-37)35-27(23)40(39)25-11-10-24-28(34-25)38(20-31)26(41)19-43-24/h4-11,18H,12-17,19-20H2,1-3H3,(H,32,33,35)/b5-4+
• InChIKey: DPGRNKNYEZWYEU-SNAWJCMRSA-N
• XLogP: 3.18
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	3.18
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)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione?

The IUPAC name of (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 155363437) is (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione.

What is the SMILES notation for (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione?

The canonical SMILES for (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione is CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CC(C)(C)C/C=C/C5)C(=O)CO4)cc2)CC1.

What is the InChIKey of (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione?

The InChIKey is DPGRNKNYEZWYEU-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-31(2)12-4-5-13-39-29(42)23-18-32-30(33-21-6-8-22(9-7-21)37-16-14-36(3)15-17-37)35-27(23)40(39)25-11-10-24-28(34-25)38(20-31)26(41)19-43-24/h4-11,18H,12-17,19-20H2,1-3H3,(H,32,33,35)/b5-4+.

What are the key properties of (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione?

(12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 581.68 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-15,15-dimethyl-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),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 155363437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).