(10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C50H52N8O10 — CID 136501567

About (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate

(10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 136501567) has the molecular formula C50H52N8O10 and a molecular weight of 925.01 g/mol. Its IUPAC name is (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 136501567
• Molecular Formula: C50H52N8O10
• Molecular Weight: 925.01 g/mol
• Exact Mass: 924.38
• IUPAC Name: (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(C(=O)N5CCN(c6ccc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)cc6)CC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
• InChI: InChI=1S/C50H52N8O10/c1-5-32-34-21-31(11-12-39(34)51-43-36(32)25-57-40(43)23-38-37(46(57)62)26-67-47(63)50(38,66)6-2)68-49(65)56-15-13-28(14-16-56)45(61)55-19-17-54(18-20-55)29-7-9-30(10-8-29)58-44(52-53-48(58)64)35-22-33(27(3)4)41(59)24-42(35)60/h7-12,21-24,27-28,59-60,66H,5-6,13-20,25-26H2,1-4H3,(H,53,64)
• InChIKey: LZLFUIAUYXXEMQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 225.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.01
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 136501567) is (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(C(=O)N5CCN(c6ccc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)cc6)CC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.

What is the InChIKey of (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is LZLFUIAUYXXEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N8O10/c1-5-32-34-21-31(11-12-39(34)51-43-36(32)25-57-40(43)23-38-37(46(57)62)26-67-47(63)50(38,66)6-2)68-49(65)56-15-13-28(14-16-56)45(61)55-19-17-54(18-20-55)29-7-9-30(10-8-29)58-44(52-53-48(58)64)35-22-33(27(3)4)41(59)24-42(35)60/h7-12,21-24,27-28,59-60,66H,5-6,13-20,25-26H2,1-4H3,(H,53,64).

What are the key properties of (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

(10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 925.01 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-19-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-7-yl) 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 136501567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).