5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C92H96N24O9 — CID 163532818

About 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 163532818) has the molecular formula C92H96N24O9 and a molecular weight of 1681.94 g/mol. Its IUPAC name is 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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: 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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: 163532818
• Molecular Formula: C92H96N24O9
• Molecular Weight: 1681.94 g/mol
• Exact Mass: 1680.78
• IUPAC Name: 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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: CC1(C)NCCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cnc4c(c3)N(CCCC=CC5)C(=O)CO4)cc21.CN(C)CCCc1c[nH]c2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCCC=CC5)C(=O)CO4)ccc12.CN(C)CCc1c[nH]c2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCCC=CC5)C(=O)CO4)ccc12
• InChI: InChI=1S/C32H34N8O3.C31H32N8O3.C29H30N8O3/c1-37(2)13-7-8-21-18-33-26-16-22(9-11-24(21)26)35-32-34-19-25-30(36-32)40-23-10-12-28-27(17-23)38(29(41)20-43-28)14-5-3-4-6-15-39(40)31(25)42;1-36(2)14-11-20-17-32-25-15-21(7-9-23(20)25)34-31-33-18-24-29(35-31)39-22-8-10-27-26(16-22)37(28(40)19-42-27)12-5-3-4-6-13-38(39)30(24)41;1-29(2)22-13-19(8-7-18(22)9-10-32-29)33-28-31-16-21-25(34-28)37-20-14-23-26(30-15-20)40-17-24(38)35(23)11-5-3-4-6-12-36(37)27(21)39/h4,6,9-12,16-19,33H,3,5,7-8,13-15,20H2,1-2H3,(H,34,35,36);4,6-10,15-18,32H,3,5,11-14,19H2,1-2H3,(H,33,34,35);4,6-8,13-16,32H,3,5,9-12,17H2,1-2H3,(H,31,33,34)
• InChIKey: DULPUUBROSREPQ-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 345.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.94
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 163532818) is 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 CC1(C)NCCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cnc4c(c3)N(CCCC=CC5)C(=O)CO4)cc21.CN(C)CCCc1c[nH]c2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCCC=CC5)C(=O)CO4)ccc12.CN(C)CCc1c[nH]c2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCCC=CC5)C(=O)CO4)ccc12.

What is the InChIKey of 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 DULPUUBROSREPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O3.C31H32N8O3.C29H30N8O3/c1-37(2)13-7-8-21-18-33-26-16-22(9-11-24(21)26)35-32-34-19-25-30(36-32)40-23-10-12-28-27(17-23)38(29(41)20-43-28)14-5-3-4-6-15-39(40)31(25)42;1-36(2)14-11-20-17-32-25-15-21(7-9-23(20)25)34-31-33-18-24-29(35-31)39-22-8-10-27-26(16-22)37(28(40)19-42-27)12-5-3-4-6-13-38(39)30(24)41;1-29(2)22-13-19(8-7-18(22)9-10-32-29)33-28-31-16-21-25(34-28)37-20-14-23-26(30-15-20)40-17-24(38)35(23)11-5-3-4-6-12-36(37)27(21)39/h4,6,9-12,16-19,33H,3,5,7-8,13-15,20H2,1-2H3,(H,34,35,36);4,6-10,15-18,32H,3,5,11-14,19H2,1-2H3,(H,33,34,35);4,6-8,13-16,32H,3,5,9-12,17H2,1-2H3,(H,31,33,34).

What are the key properties of 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[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-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 1681.94 g/mol, XLogP of 11.54, 13 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-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-[3-(dimethylamino)propyl]-1H-indol-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-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-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 163532818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).