[(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate

C59H64ClN11O9 — CID 176554487

About [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate

[(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate (PubChem CID 176554487) has the molecular formula C59H64ClN11O9 and a molecular weight of 1106.68 g/mol. Its IUPAC name is [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate
• PubChem CID: 176554487
• Molecular Formula: C59H64ClN11O9
• Molecular Weight: 1106.68 g/mol
• Exact Mass: 1105.46
• IUPAC Name: [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate
• SMILES: C#C[C@H]1CN(C(=O)Oc2ccc3nc4c(cc3c2CN2CCN(C(=O)C3CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7C)CC6)nn5)CC3)CC2)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)[C@H](C)CN1C
• InChI: InChI=1S/C59H64ClN11O9/c1-6-40-31-70(34(3)29-66(40)5)58(76)80-50-16-13-46-42(26-38-30-71-48(53(38)63-46)27-45-44(56(71)74)33-78-57(75)59(45,77)7-2)43(50)32-67-22-24-69(25-23-67)55(73)36-18-20-68(21-19-36)51-17-14-47(64-65-51)54(72)62-39-9-11-41(12-10-39)79-49-15-8-37(28-61)52(60)35(49)4/h1,8,13-17,26-27,34,36,39-41,77H,7,9-12,18-25,29-33H2,2-5H3,(H,62,72)/t34-,39?,40+,41?,59+/m1/s1
• InChIKey: FRPSIEZONJVAMK-FRXFSDEGSA-N
• XLogP: 5.52
• TPSA: 228.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate?

The IUPAC name of [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate (CID 176554487) is [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate?

The canonical SMILES for [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate is C#C[C@H]1CN(C(=O)Oc2ccc3nc4c(cc3c2CN2CCN(C(=O)C3CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7C)CC6)nn5)CC3)CC2)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)[C@H](C)CN1C.

What is the InChIKey of [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate?

The InChIKey is FRPSIEZONJVAMK-FRXFSDEGSA-N. The full InChI is InChI=1S/C59H64ClN11O9/c1-6-40-31-70(34(3)29-66(40)5)58(76)80-50-16-13-46-42(26-38-30-71-48(53(38)63-46)27-45-44(56(71)74)33-78-57(75)59(45,77)7-2)43(50)32-67-22-24-69(25-23-67)55(73)36-18-20-68(21-19-36)51-17-14-47(64-65-51)54(72)62-39-9-11-41(12-10-39)79-49-15-8-37(28-61)52(60)35(49)4/h1,8,13-17,26-27,34,36,39-41,77H,7,9-12,18-25,29-33H2,2-5H3,(H,62,72)/t34-,39?,40+,41?,59+/m1/s1.

What are the key properties of [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate?

[(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate has a molecular weight of 1106.68 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-8-[[4-[1-[6-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-19-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] (2R,5S)-5-ethynyl-2,4-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176554487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).