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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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

C101H107N27O9 — CID 163828143

About 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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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 163828143) has the molecular formula C101H107N27O9 and a molecular weight of 1843.15 g/mol. Its IUPAC name is 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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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-[[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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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: 163828143
• Molecular Formula: C101H107N27O9
• Molecular Weight: 1843.15 g/mol
• Exact Mass: 1841.87
• IUPAC Name: 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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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: CC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)cnc32)CC1.CC(C)N1CCC(n2ncc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)CC1.CN1CCN(c2cnc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc3c2)CC1
• InChI: InChI=1S/2C34H37N9O3.C33H33N9O3/c1-22(2)39-15-11-25(12-16-39)42-28-9-7-24(17-23(28)19-36-42)37-34-35-20-27-32(38-34)43-26-8-10-30-29(18-26)40(31(44)21-46-30)13-5-3-4-6-14-41(43)33(27)45;1-22(2)39-14-10-25(11-15-39)40-16-9-23-17-24(19-35-31(23)40)37-34-36-20-27-32(38-34)43-26-7-8-29-28(18-26)41(30(44)21-46-29)12-5-3-4-6-13-42(43)33(27)45;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/h4,6-10,17-20,22,25H,3,5,11-16,21H2,1-2H3,(H,35,37,38);4,6-9,16-20,22,25H,3,5,10-15,21H2,1-2H3,(H,36,37,38);3,5-9,16-20H,2,4,10-15,21H2,1H3,(H,35,36,37)
• InChIKey: OBIRSNMAPCDZIO-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 344.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 11
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.15
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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-[[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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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 163828143) is 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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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-[[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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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-[[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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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 CC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)cnc32)CC1.CC(C)N1CCC(n2ncc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)CC1.CN1CCN(c2cnc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc3c2)CC1.

What is the InChIKey of 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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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 OBIRSNMAPCDZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H37N9O3.C33H33N9O3/c1-22(2)39-15-11-25(12-16-39)42-28-9-7-24(17-23(28)19-36-42)37-34-35-20-27-32(38-34)43-26-8-10-30-29(18-26)40(31(44)21-46-30)13-5-3-4-6-14-41(43)33(27)45;1-22(2)39-14-10-25(11-15-39)40-16-9-23-17-24(19-35-31(23)40)37-34-36-20-27-32(38-34)43-26-7-8-29-28(18-26)41(30(44)21-46-29)12-5-3-4-6-13-42(43)33(27)45;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/h4,6-10,17-20,22,25H,3,5,11-16,21H2,1-2H3,(H,35,37,38);4,6-9,16-20,22,25H,3,5,10-15,21H2,1-2H3,(H,36,37,38);3,5-9,16-20H,2,4,10-15,21H2,1H3,(H,35,36,37).

What are the key properties of 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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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 1843.15 g/mol, XLogP of 13.29, 11 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[[1-(1-propan-2-ylpiperidin-4-yl)indazol-5-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-[[1-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-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 163828143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).