(10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate

C50H52N8O9 — CID 138526302

About (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate

(10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 138526302) has the molecular formula C50H52N8O9 and a molecular weight of 909.01 g/mol. Its IUPAC name is (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 138526302
• Molecular Formula: C50H52N8O9
• Molecular Weight: 909.01 g/mol
• Exact Mass: 908.39
• IUPAC Name: (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: CCNC(=O)C1NN=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc2c(ccn2CCC2CCN(C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4O)CC2)c1
• InChI: InChI=1S/C50H52N8O9/c1-5-31-33-20-30(8-9-38(33)52-43-36(31)24-57-40(43)22-34-37(48(57)63)25-66-49(64)44(34)61)67-50(65)56-16-12-27(13-17-56)11-15-55-18-14-28-19-29(7-10-39(28)55)58-45(53-54-46(58)47(62)51-6-2)35-21-32(26(3)4)41(59)23-42(35)60/h7-10,14,18-23,26-27,44,46,54,59-61H,5-6,11-13,15-17,24-25H2,1-4H3,(H,51,62)
• InChIKey: HCJCPRNDYLANDE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 213.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.01
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate (CID 138526302) is (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate is CCNC(=O)C1NN=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc2c(ccn2CCC2CCN(C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4O)CC2)c1.

What is the InChIKey of (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is HCJCPRNDYLANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N8O9/c1-5-31-33-20-30(8-9-38(33)52-43-36(31)24-57-40(43)22-34-37(48(57)63)25-66-49(64)44(34)61)67-50(65)56-16-12-27(13-17-56)11-15-55-18-14-28-19-29(7-10-39(28)55)58-45(53-54-46(58)47(62)51-6-2)35-21-32(26(3)4)41(59)23-42(35)60/h7-10,14,18-23,26-27,44,46,54,59-61H,5-6,11-13,15-17,24-25H2,1-4H3,(H,51,62).

What are the key properties of (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?

(10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 909.01 g/mol, XLogP of 6.10, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 138526302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).