5-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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

C93H94N26O9 — CID 157396775

About 5-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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 157396775) has the molecular formula C93H94N26O9 and a molecular weight of 1719.95 g/mol. Its IUPAC name is 5-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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: 157396775
• Molecular Formula: C93H94N26O9
• Molecular Weight: 1719.95 g/mol
• Exact Mass: 1718.77
• IUPAC Name: 5-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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: CN(C)CCn1cnc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCCC=CC5)C(=O)CO4)ccc21.CN1CCC(n2cnc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)CC1.CN1CCn2c(cc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)C1
• InChI: InChI=1S/C32H33N9O3.C31H30N8O3.C30H31N9O3/c1-37-14-10-22(11-15-37)39-20-34-25-16-21(6-8-26(25)39)35-32-33-18-24-30(36-32)41-23-7-9-28-27(17-23)38(29(42)19-44-28)12-4-2-3-5-13-40(41)31(24)43;1-35-12-13-36-23(18-35)15-20-14-21(6-8-25(20)36)33-31-32-17-24-29(34-31)39-22-7-9-27-26(16-22)37(28(40)19-42-27)10-4-2-3-5-11-38(39)30(24)41;1-35(2)13-14-36-19-32-23-15-20(7-9-24(23)36)33-30-31-17-22-28(34-30)39-21-8-10-26-25(16-21)37(27(40)18-42-26)11-5-3-4-6-12-38(39)29(22)41/h3,5-9,16-18,20,22H,2,4,10-15,19H2,1H3,(H,33,35,36);3,5-9,14-17H,2,4,10-13,18-19H2,1H3,(H,32,33,34);4,6-10,15-17,19H,3,5,11-14,18H2,1-2H3,(H,31,33,34)
• InChIKey: BMQWUVJDRQOVRZ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 333.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.95
LogP ≤ 5	11.13
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-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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 157396775) is 5-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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 CN(C)CCn1cnc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCCC=CC5)C(=O)CO4)ccc21.CN1CCC(n2cnc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)CC1.CN1CCn2c(cc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)C1.

What is the InChIKey of 5-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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 BMQWUVJDRQOVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O3.C31H30N8O3.C30H31N9O3/c1-37-14-10-22(11-15-37)39-20-34-25-16-21(6-8-26(25)39)35-32-33-18-24-30(36-32)41-23-7-9-28-27(17-23)38(29(42)19-44-28)12-4-2-3-5-13-40(41)31(24)43;1-35-12-13-36-23(18-35)15-20-14-21(6-8-25(20)36)33-31-32-17-24-29(34-31)39-22-7-9-27-26(16-22)37(28(40)19-42-27)10-4-2-3-5-11-38(39)30(24)41;1-35(2)13-14-36-19-32-23-15-20(7-9-24(23)36)33-30-31-17-22-28(34-30)39-21-8-10-26-25(16-21)37(27(40)18-42-26)11-5-3-4-6-12-38(39)29(22)41/h3,5-9,16-18,20,22H,2,4,10-15,19H2,1H3,(H,33,35,36);3,5-9,14-17H,2,4,10-13,18-19H2,1H3,(H,32,33,34);4,6-10,15-17,19H,3,5,11-14,18H2,1-2H3,(H,31,33,34).

What are the key properties of 5-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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 1719.95 g/mol, XLogP of 11.13, 10 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(dimethylamino)ethyl]benzimidazol-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-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-methylpiperidin-4-yl)benzimidazol-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 157396775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).