N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide

C56H66ClN9O6 — CID 176554143

About N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176554143) has the molecular formula C56H66ClN9O6 and a molecular weight of 996.65 g/mol. Its IUPAC name is N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176554143
• Molecular Formula: C56H66ClN9O6
• Molecular Weight: 996.65 g/mol
• Exact Mass: 995.48
• IUPAC Name: N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCN(CCCCCCC5CCN(c6ccc(C(=O)NCC7CCC(Oc8ccc(C#N)c(Cl)c8C)CC7)nn6)CC5)CC4)cccc3nc2-1
• InChI: InChI=1S/C56H66ClN9O6/c1-3-56(70)45-30-48-52-41(34-66(48)54(68)44(45)35-71-55(56)69)29-43-40(10-8-11-46(43)60-52)33-64-27-25-63(26-28-64)22-7-5-4-6-9-37-20-23-65(24-21-37)50-19-17-47(61-62-50)53(67)59-32-38-12-15-42(16-13-38)72-49-18-14-39(31-58)51(57)36(49)2/h8,10-11,14,17-19,29-30,37-38,42,70H,3-7,9,12-13,15-16,20-28,32-35H2,1-2H3,(H,59,67)/t38?,42?,56-/m0/s1
• InChIKey: LUXCJAUXFRKGLD-XYVAAOHDSA-N
• XLogP: 8.06
• TPSA: 179.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.65
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 176554143) is N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCN(CCCCCCC5CCN(c6ccc(C(=O)NCC7CCC(Oc8ccc(C#N)c(Cl)c8C)CC7)nn6)CC5)CC4)cccc3nc2-1.

What is the InChIKey of N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is LUXCJAUXFRKGLD-XYVAAOHDSA-N. The full InChI is InChI=1S/C56H66ClN9O6/c1-3-56(70)45-30-48-52-41(34-66(48)54(68)44(45)35-71-55(56)69)29-43-40(10-8-11-46(43)60-52)33-64-27-25-63(26-28-64)22-7-5-4-6-9-37-20-23-65(24-21-37)50-19-17-47(61-62-50)53(67)59-32-38-12-15-42(16-13-38)72-49-18-14-39(31-58)51(57)36(49)2/h8,10-11,14,17-19,29-30,37-38,42,70H,3-7,9,12-13,15-16,20-28,32-35H2,1-2H3,(H,59,67)/t38?,42?,56-/m0/s1.

What are the key properties of N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 996.65 g/mol, XLogP of 8.06, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]methyl]-6-[4-[6-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]piperazin-1-yl]hexyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176554143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).