4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide

C53H70ClN7O2S — CID 165091198

About 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide

4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide (PubChem CID 165091198) has the molecular formula C53H70ClN7O2S and a molecular weight of 904.71 g/mol. Its IUPAC name is 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide
• PubChem CID: 165091198
• Molecular Formula: C53H70ClN7O2S
• Molecular Weight: 904.71 g/mol
• Exact Mass: 903.50
• IUPAC Name: 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide
• SMILES: Cc1cc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(CN5CCC[C@@H](N)C5)C4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C53H70ClN7O2S/c1-40-33-41(10-19-51(40)57-47(21-24-58-29-31-63-32-30-58)38-64-49-8-4-3-5-9-49)35-56-52(62)43-13-17-48(18-14-43)61-27-25-59(26-28-61)36-44-34-53(2,39-60-23-6-7-46(55)37-60)22-20-50(44)42-11-15-45(54)16-12-42/h3-5,8-19,33,46-47,57H,6-7,20-32,34-39,55H2,1-2H3,(H,56,62)/t46-,47-,53?/m1/s1
• InChIKey: KWQZFTOEESFZGW-LSPUUOFLSA-N
• XLogP: 9.06
• TPSA: 89.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.71
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide?

The IUPAC name of 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide (CID 165091198) is 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide.

What is the SMILES notation for 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide?

The canonical SMILES for 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide is Cc1cc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(CN5CCC[C@@H](N)C5)C4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.

What is the InChIKey of 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide?

The InChIKey is KWQZFTOEESFZGW-LSPUUOFLSA-N. The full InChI is InChI=1S/C53H70ClN7O2S/c1-40-33-41(10-19-51(40)57-47(21-24-58-29-31-63-32-30-58)38-64-49-8-4-3-5-9-49)35-56-52(62)43-13-17-48(18-14-43)61-27-25-59(26-28-61)36-44-34-53(2,39-60-23-6-7-46(55)37-60)22-20-50(44)42-11-15-45(54)16-12-42/h3-5,8-19,33,46-47,57H,6-7,20-32,34-39,55H2,1-2H3,(H,56,62)/t46-,47-,53?/m1/s1.

What are the key properties of 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide?

4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide has a molecular weight of 904.71 g/mol, XLogP of 9.06, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide is sourced from PubChem (CID 165091198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).