[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone

C35H43N5O2 — CID 124795177

About [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone

[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone (PubChem CID 124795177) has the molecular formula C35H43N5O2 and a molecular weight of 565.76 g/mol. Its IUPAC name is [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
• PubChem CID: 124795177
• Molecular Formula: C35H43N5O2
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.34
• IUPAC Name: [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
• SMILES: COc1ccc(Cn2c(CN3CCC[C@H](C(=O)N4C[C@@H](C)N(Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C35H43N5O2/c1-26-20-38(21-27(2)39(26)22-28-10-5-4-6-11-28)35(41)30-12-9-19-37(24-30)25-34-36-32-13-7-8-14-33(32)40(34)23-29-15-17-31(42-3)18-16-29/h4-8,10-11,13-18,26-27,30H,9,12,19-25H2,1-3H3/t26-,27+,30-/m0/s1
• InChIKey: IESVWSXTVWCJGT-DURBRWELSA-N
• XLogP: 5.43
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?

The IUPAC name of [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone (CID 124795177) is [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone.

What is the SMILES notation for [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?

The canonical SMILES for [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone is COc1ccc(Cn2c(CN3CCC[C@H](C(=O)N4C[C@@H](C)N(Cc5ccccc5)[C@@H](C)C4)C3)nc3ccccc32)cc1.

What is the InChIKey of [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?

The InChIKey is IESVWSXTVWCJGT-DURBRWELSA-N. The full InChI is InChI=1S/C35H43N5O2/c1-26-20-38(21-27(2)39(26)22-28-10-5-4-6-11-28)35(41)30-12-9-19-37(24-30)25-34-36-32-13-7-8-14-33(32)40(34)23-29-15-17-31(42-3)18-16-29/h4-8,10-11,13-18,26-27,30H,9,12,19-25H2,1-3H3/t26-,27+,30-/m0/s1.

What are the key properties of [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?

[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 565.76 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124795177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).