[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

C33H36N2O2 — CID 57065829

About [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57065829) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
• PubChem CID: 57065829
• Molecular Formula: C33H36N2O2
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.28
• IUPAC Name: [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
• SMILES: COc1ccc(CN[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@@H](Cc3ccccc3)C2)c2ccccc12
• InChI: InChI=1S/C33H36N2O2/c1-23-17-24(2)19-27(18-23)33(36)35-16-15-28(21-29(35)20-25-9-5-4-6-10-25)34-22-26-13-14-32(37-3)31-12-8-7-11-30(26)31/h4-14,17-19,28-29,34H,15-16,20-22H2,1-3H3/t28-,29-/m0/s1
• InChIKey: PJZDNIVQUHMQMF-VMPREFPWSA-N
• XLogP: 6.47
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?

The IUPAC name of [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57065829) is [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

What is the SMILES notation for [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?

The canonical SMILES for [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is COc1ccc(CN[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@@H](Cc3ccccc3)C2)c2ccccc12.

What is the InChIKey of [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?

The InChIKey is PJZDNIVQUHMQMF-VMPREFPWSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-23-17-24(2)19-27(18-23)33(36)35-16-15-28(21-29(35)20-25-9-5-4-6-10-25)34-22-26-13-14-32(37-3)31-12-8-7-11-30(26)31/h4-14,17-19,28-29,34H,15-16,20-22H2,1-3H3/t28-,29-/m0/s1.

What are the key properties of [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?

[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 492.66 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57065829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).