4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid

C45H51Cl2N5O5 — CID 156559345

About 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 156559345) has the molecular formula C45H51Cl2N5O5 and a molecular weight of 812.84 g/mol. Its IUPAC name is 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 156559345
• Molecular Formula: C45H51Cl2N5O5
• Molecular Weight: 812.84 g/mol
• Exact Mass: 811.33
• IUPAC Name: 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CCOc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)CC4CCC(C(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C45H51Cl2N5O5/c1-4-57-42-20-30(15-16-31(42)22-48-23-34-17-18-43(53)50-34)35-7-5-9-37(44(35)47)36-8-6-10-40-38(36)24-49-52(40)27-32-21-41(56-3)33(19-39(32)46)26-51(2)25-28-11-13-29(14-12-28)45(54)55/h5-10,15-16,19-21,24,28-29,34,48H,4,11-14,17-18,22-23,25-27H2,1-3H3,(H,50,53)(H,54,55)/t28?,29?,34-/m0/s1
• InChIKey: RQSROZIQOLDVBZ-HTPHQJRUSA-N
• XLogP: 8.82
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.84
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid (CID 156559345) is 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid is CCOc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)CC4CCC(C(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is RQSROZIQOLDVBZ-HTPHQJRUSA-N. The full InChI is InChI=1S/C45H51Cl2N5O5/c1-4-57-42-20-30(15-16-31(42)22-48-23-34-17-18-43(53)50-34)35-7-5-9-37(44(35)47)36-8-6-10-40-38(36)24-49-52(40)27-32-21-41(56-3)33(19-39(32)46)26-51(2)25-28-11-13-29(14-12-28)45(54)55/h5-10,15-16,19-21,24,28-29,34,48H,4,11-14,17-18,22-23,25-27H2,1-3H3,(H,50,53)(H,54,55)/t28?,29?,34-/m0/s1.

What are the key properties of 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?

4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 812.84 g/mol, XLogP of 8.82, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156559345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).