7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C53H59N9O11S — CID 155301722

About 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 155301722) has the molecular formula C53H59N9O11S and a molecular weight of 1030.17 g/mol. Its IUPAC name is 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• PubChem CID: 155301722
• Molecular Formula: C53H59N9O11S
• Molecular Weight: 1030.17 g/mol
• Exact Mass: 1029.41
• IUPAC Name: 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• SMILES: CCc1c2c(nc3ccc(OC(O)N4CCN(S(=O)(=O)N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
• InChI: InChI=1S/C53H59N9O11S/c1-5-35-37-24-34(8-9-42(37)54-47-39(35)28-61-44(47)26-41-40(49(61)65)29-72-50(66)53(41,69)6-2)73-52(68)58-19-21-60(22-20-58)74(70,71)59-17-12-31(13-18-59)11-15-57-16-14-32-23-33(7-10-43(32)57)62-48(55-56-51(62)67)38-25-36(30(3)4)45(63)27-46(38)64/h7-10,14,16,23-27,30-31,52,63-64,68-69H,5-6,11-13,15,17-22,28-29H2,1-4H3,(H,56,67)
• InChIKey: FJAVJRRALNCKLD-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 250.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.17
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 155301722) is 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CCc1c2c(nc3ccc(OC(O)N4CCN(S(=O)(=O)N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.

What is the InChIKey of 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is FJAVJRRALNCKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59N9O11S/c1-5-35-37-24-34(8-9-42(37)54-47-39(35)28-61-44(47)26-41-40(49(61)65)29-72-50(66)53(41,69)6-2)73-52(68)58-19-21-60(22-20-58)74(70,71)59-17-12-31(13-18-59)11-15-57-16-14-32-23-33(7-10-43(32)57)62-48(55-56-51(62)67)38-25-36(30(3)4)45(63)27-46(38)64/h7-10,14,16,23-27,30-31,52,63-64,68-69H,5-6,11-13,15,17-22,28-29H2,1-4H3,(H,56,67).

What are the key properties of 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 1030.17 g/mol, XLogP of 4.99, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazin-1-yl]-hydroxymethoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 155301722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).