N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine

C42H48N4O6 — CID 21338848

About N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine

N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21338848) has the molecular formula C42H48N4O6 and a molecular weight of 704.87 g/mol. Its IUPAC name is N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 21338848
• Molecular Formula: C42H48N4O6
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.36
• IUPAC Name: N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cc(-c2ccc(CN(Cc3ccccc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)cn2)cc(OC)c1OC
• InChI: InChI=1S/C42H48N4O6/c1-47-37-21-32(22-38(48-2)41(37)51-5)35-13-12-31(25-44-35)28-46(27-29-10-8-7-9-11-29)34-15-18-45(19-16-34)26-30-14-17-43-36(20-30)33-23-39(49-3)42(52-6)40(24-33)50-4/h7-14,17,20-25,34H,15-16,18-19,26-28H2,1-6H3
• InChIKey: AGJLOPRRKVFRRB-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 87.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 21338848) is N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

What is the SMILES notation for N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The canonical SMILES for N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2ccc(CN(Cc3ccccc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)cn2)cc(OC)c1OC.

What is the InChIKey of N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The InChIKey is AGJLOPRRKVFRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O6/c1-47-37-21-32(22-38(48-2)41(37)51-5)35-13-12-31(25-44-35)28-46(27-29-10-8-7-9-11-29)34-15-18-45(19-16-34)26-30-14-17-43-36(20-30)33-23-39(49-3)42(52-6)40(24-33)50-4/h7-14,17,20-25,34H,15-16,18-19,26-28H2,1-6H3.

What are the key properties of N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 704.87 g/mol, XLogP of 7.53, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21338848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).