2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid

C45H49ClN6O5 — CID 156559485

About 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid

2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid (PubChem CID 156559485) has the molecular formula C45H49ClN6O5 and a molecular weight of 789.38 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
• PubChem CID: 156559485
• Molecular Formula: C45H49ClN6O5
• Molecular Weight: 789.38 g/mol
• Exact Mass: 788.35
• IUPAC Name: 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
• SMILES: COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(CC(=O)O)CC4)cc3C#N)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C45H49ClN6O5/c1-51(35-15-10-28(11-16-35)18-44(54)55)26-33-19-31(22-47)32(21-42(33)57-3)27-52-40-9-5-7-37(39(40)25-49-52)38-8-4-6-36(45(38)46)29-12-13-30(41(20-29)56-2)23-48-24-34-14-17-43(53)50-34/h4-9,12-13,19-21,25,28,34-35,48H,10-11,14-18,23-24,26-27H2,1-3H3,(H,50,53)(H,54,55)/t28?,34-,35?/m0/s1
• InChIKey: HMLWZACLARBDFW-MUARPBCVSA-N
• XLogP: 7.79
• TPSA: 141.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.38
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid (CID 156559485) is 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid is COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(CC(=O)O)CC4)cc3C#N)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?

The InChIKey is HMLWZACLARBDFW-MUARPBCVSA-N. The full InChI is InChI=1S/C45H49ClN6O5/c1-51(35-15-10-28(11-16-35)18-44(54)55)26-33-19-31(22-47)32(21-42(33)57-3)27-52-40-9-5-7-37(39(40)25-49-52)38-8-4-6-36(45(38)46)29-12-13-30(41(20-29)56-2)23-48-24-34-14-17-43(53)50-34/h4-9,12-13,19-21,25,28,34-35,48H,10-11,14-18,23-24,26-27H2,1-3H3,(H,50,53)(H,54,55)/t28?,34-,35?/m0/s1.

What are the key properties of 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?

2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid has a molecular weight of 789.38 g/mol, XLogP of 7.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 156559485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).