(3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium

C54H59ClN11O8+ — CID 174316394

About (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium

(3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium (PubChem CID 174316394) has the molecular formula C54H59ClN11O8+ and a molecular weight of 1025.59 g/mol. Its IUPAC name is (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium.

Molecular Properties

• Compound Name: (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium
• PubChem CID: 174316394
• Molecular Formula: C54H59ClN11O8+
• Molecular Weight: 1025.59 g/mol
• Exact Mass: 1024.42
• IUPAC Name: (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)C5CCN(c6ccc(C(=O)NC7CCC(/C=[N+](\C)c8ccc(C#N)c(Cl)c8)CC7)nn6)CC5)CC4)ccc3nc2-1
• InChI: InChI=1S/C54H58ClN11O8/c1-5-54(72)41-26-45-48-35(29-66(45)51(69)40(41)31-73-52(54)70)24-38-39(30-61(2)3)46(14-12-43(38)58-48)74-53(71)65-22-20-64(21-23-65)50(68)33-16-18-63(19-17-33)47-15-13-44(59-60-47)49(67)57-36-9-6-32(7-10-36)28-62(4)37-11-8-34(27-56)42(55)25-37/h8,11-15,24-26,28,32-33,36,72H,5-7,9-10,16-23,29-31H2,1-4H3/p+1/b62-28+/t32?,36?,54-/m0/s1
• InChIKey: DMWOISLDVLGEIK-ZWDFXJRLSA-O
• XLogP: 5.35
• TPSA: 219.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium?

The IUPAC name of (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium (CID 174316394) is (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium.

What is the SMILES notation for (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium?

The canonical SMILES for (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)C5CCN(c6ccc(C(=O)NC7CCC(/C=[N+](\C)c8ccc(C#N)c(Cl)c8)CC7)nn6)CC5)CC4)ccc3nc2-1.

What is the InChIKey of (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium?

The InChIKey is DMWOISLDVLGEIK-ZWDFXJRLSA-O. The full InChI is InChI=1S/C54H58ClN11O8/c1-5-54(72)41-26-45-48-35(29-66(45)51(69)40(41)31-73-52(54)70)24-38-39(30-61(2)3)46(14-12-43(38)58-48)74-53(71)65-22-20-64(21-23-65)50(68)33-16-18-63(19-17-33)47-15-13-44(59-60-47)49(67)57-36-9-6-32(7-10-36)28-62(4)37-11-8-34(27-56)42(55)25-37/h8,11-15,24-26,28,32-33,36,72H,5-7,9-10,16-23,29-31H2,1-4H3/p+1/b62-28+/t32?,36?,54-/m0/s1.

What are the key properties of (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium?

(3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium has a molecular weight of 1025.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-cyanophenyl)-[[4-[[6-[4-[4-[[(19S)-8-[(dimethylamino)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]oxycarbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carbonyl]amino]cyclohexyl]methylidene]-methylazanium is sourced from PubChem (CID 174316394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).