(12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione

C33H33N9O3 — CID 155362890

About (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione

(12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione (PubChem CID 155362890) has the molecular formula C33H33N9O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione.

Molecular Properties

• Compound Name: (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione
• PubChem CID: 155362890
• Molecular Formula: C33H33N9O3
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.27
• IUPAC Name: (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione
• SMILES: CN1CCN(c2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCC/C=C\C6)C(=O)CO5)ccc3n2)CC1
• InChI: InChI=1S/C33H33N9O3/c1-38-14-16-39(17-15-38)29-11-6-22-18-23(7-9-26(22)36-29)35-33-34-20-25-31(37-33)42-24-8-10-28-27(19-24)40(30(43)21-45-28)12-4-2-3-5-13-41(42)32(25)44/h3,5-11,18-20H,2,4,12-17,21H2,1H3,(H,34,35,37)/b5-3-
• InChIKey: LOYDEIYCOVVQJR-HYXAFXHYSA-N
• XLogP: 3.70
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione?

The IUPAC name of (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione (CID 155362890) is (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione.

What is the SMILES notation for (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione?

The canonical SMILES for (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione is CN1CCN(c2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCC/C=C\C6)C(=O)CO5)ccc3n2)CC1.

What is the InChIKey of (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione?

The InChIKey is LOYDEIYCOVVQJR-HYXAFXHYSA-N. The full InChI is InChI=1S/C33H33N9O3/c1-38-14-16-39(17-15-38)29-11-6-22-18-23(7-9-26(22)36-29)35-33-34-20-25-31(37-33)42-24-8-10-28-27(19-24)40(30(43)21-45-28)12-4-2-3-5-13-41(42)32(25)44/h3,5-11,18-20H,2,4,12-17,21H2,1H3,(H,34,35,37)/b5-3-.

What are the key properties of (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione?

(12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione has a molecular weight of 603.69 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-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-heptaene-9,18-dione is sourced from PubChem (CID 155362890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).