(10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate

C48H48N8O9 — CID 136501605

About (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate

(10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 136501605) has the molecular formula C48H48N8O9 and a molecular weight of 880.96 g/mol. Its IUPAC name is (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 136501605
• Molecular Formula: C48H48N8O9
• Molecular Weight: 880.96 g/mol
• Exact Mass: 880.35
• IUPAC Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N1CCN(Cc2cc3cc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)ccc3n2C)CC1
• InChI: InChI=1S/C48H48N8O9/c1-6-30-32-18-29(57)9-10-37(32)49-42-34(30)23-55-39(42)20-36-35(44(55)60)24-64-45(61)48(36,7-2)65-47(63)54-14-12-53(13-15-54)22-28-17-26-16-27(8-11-38(26)52(28)5)56-43(50-51-46(56)62)33-19-31(25(3)4)40(58)21-41(33)59/h8-11,16-21,25,57-59H,6-7,12-15,22-24H2,1-5H3,(H,51,62)
• InChIKey: JULIKYOBYFOEBY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 210.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate (CID 136501605) is (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N1CCN(Cc2cc3cc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)ccc3n2C)CC1.

What is the InChIKey of (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate?

The InChIKey is JULIKYOBYFOEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N8O9/c1-6-30-32-18-29(57)9-10-37(32)49-42-34(30)23-55-39(42)20-36-35(44(55)60)24-64-45(61)48(36,7-2)65-47(63)54-14-12-53(13-15-54)22-28-17-26-16-27(8-11-38(26)52(28)5)56-43(50-51-46(56)62)33-19-31(25(3)4)40(58)21-41(33)59/h8-11,16-21,25,57-59H,6-7,12-15,22-24H2,1-5H3,(H,51,62).

What are the key properties of (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate?

(10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 880.96 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-7-hydroxy-14,18-dioxo-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)-heptaen-19-yl) 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 136501605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).