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

C45H52ClN5O5 — CID 156559487

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

4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 156559487) has the molecular formula C45H52ClN5O5 and a molecular weight of 778.39 g/mol. Its IUPAC name is 4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 156559487
• Molecular Formula: C45H52ClN5O5
• Molecular Weight: 778.39 g/mol
• Exact Mass: 777.37
• IUPAC Name: 4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)CC4CCC(C(=O)O)CC4)cc3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C45H52ClN5O5/c1-28-19-34(26-50(2)25-29-11-13-30(14-12-29)45(53)54)42(56-4)21-33(28)27-51-40-10-6-8-37(39(40)24-48-51)38-9-5-7-36(44(38)46)31-15-16-32(41(20-31)55-3)22-47-23-35-17-18-43(52)49-35/h5-10,15-16,19-21,24,29-30,35,47H,11-14,17-18,22-23,25-27H2,1-4H3,(H,49,52)(H,53,54)/t29?,30?,35-/m0/s1
• InChIKey: NLHMMSNRGRNTFH-FBAFCUQESA-N
• XLogP: 8.09
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.39
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid (CID 156559487) is 4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid is COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)CC4CCC(C(=O)O)CC4)cc3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is NLHMMSNRGRNTFH-FBAFCUQESA-N. The full InChI is InChI=1S/C45H52ClN5O5/c1-28-19-34(26-50(2)25-29-11-13-30(14-12-29)45(53)54)42(56-4)21-33(28)27-51-40-10-6-8-37(39(40)24-48-51)38-9-5-7-36(44(38)46)31-15-16-32(41(20-31)55-3)22-47-23-35-17-18-43(52)49-35/h5-10,15-16,19-21,24,29-30,35,47H,11-14,17-18,22-23,25-27H2,1-4H3,(H,49,52)(H,53,54)/t29?,30?,35-/m0/s1.

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

4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 778.39 g/mol, XLogP of 8.09, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156559487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).