5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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

C100H100N26O9 — CID 158427353

About 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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

5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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 158427353) has the molecular formula C100H100N26O9 and a molecular weight of 1810.07 g/mol. Its IUPAC name is 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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: 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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: 158427353
• Molecular Formula: C100H100N26O9
• Molecular Weight: 1810.07 g/mol
• Exact Mass: 1808.82
• IUPAC Name: 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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(CCCC=CC6)C(=O)CO5)ccc3c2)CC1.CN1CCN(c2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc3n2)CC1.CN1CCN(c2cnc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc3c2)CC1
• InChI: InChI=1S/C34H34N8O3.2C33H33N9O3/c1-38-14-16-39(17-15-38)26-9-7-23-18-25(8-6-24(23)19-26)36-34-35-21-28-32(37-34)42-27-10-11-30-29(20-27)40(31(43)22-45-30)12-4-2-3-5-13-41(42)33(28)44;1-38-14-16-39(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;1-38-12-14-39(15-13-38)25-16-22-6-7-23(17-27(22)34-19-25)36-33-35-20-26-31(37-33)42-24-8-9-29-28(18-24)40(30(43)21-45-29)10-4-2-3-5-11-41(42)32(26)44/h3,5-11,18-21H,2,4,12-17,22H2,1H3,(H,35,36,37);3,5-11,18-20H,2,4,12-17,21H2,1H3,(H,34,35,37);3,5-9,16-20H,2,4,10-15,21H2,1H3,(H,35,36,37)
• InChIKey: HBFKQFSWTICQGF-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 328.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.07
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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 158427353) is 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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(CCCC=CC6)C(=O)CO5)ccc3c2)CC1.CN1CCN(c2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc3n2)CC1.CN1CCN(c2cnc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc3c2)CC1.

What is the InChIKey of 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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 HBFKQFSWTICQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O3.2C33H33N9O3/c1-38-14-16-39(17-15-38)26-9-7-23-18-25(8-6-24(23)19-26)36-34-35-21-28-32(37-34)42-27-10-11-30-29(20-27)40(31(43)22-45-30)12-4-2-3-5-13-41(42)33(28)44;1-38-14-16-39(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;1-38-12-14-39(15-13-38)25-16-22-6-7-23(17-27(22)34-19-25)36-33-35-20-26-31(37-33)42-24-8-9-29-28(18-24)40(30(43)21-45-29)10-4-2-3-5-11-41(42)32(26)44/h3,5-11,18-21H,2,4,12-17,22H2,1H3,(H,35,36,37);3,5-11,18-20H,2,4,12-17,21H2,1H3,(H,34,35,37);3,5-9,16-20H,2,4,10-15,21H2,1H3,(H,35,36,37).

What are the key properties of 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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?

5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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 1810.07 g/mol, XLogP of 11.71, 9 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(4-methylpiperazin-1-yl)naphthalen-2-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;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;5-[[3-(4-methylpiperazin-1-yl)quinolin-7-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 158427353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).