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

C42H48N4O6 — CID 18174144

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

N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174144) has the molecular formula C42H48N4O6 and a molecular weight of 704.87 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 18174144
• Molecular Formula: C42H48N4O6
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.36
• IUPAC Name: N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cc(-c2cncc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(C)cc4)CC3)c2)cc(OC)c1OC
• InChI: InChI=1S/C42H48N4O6/c1-28-8-10-34(11-9-28)46(27-29-12-15-44-36(19-29)32-22-39(49-4)42(52-7)40(23-32)50-5)35-13-16-45(17-14-35)26-30-18-33(25-43-24-30)31-20-37(47-2)41(51-6)38(21-31)48-3/h8-12,15,18-25,35H,13-14,16-17,26-27H2,1-7H3
• InChIKey: MBKLVAHIAFNZJV-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 87.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 18174144) is N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cncc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(C)cc4)CC3)c2)cc(OC)c1OC.

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

The InChIKey is MBKLVAHIAFNZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O6/c1-28-8-10-34(11-9-28)46(27-29-12-15-44-36(19-29)32-22-39(49-4)42(52-7)40(23-32)50-5)35-13-16-45(17-14-35)26-30-18-33(25-43-24-30)31-20-37(47-2)41(51-6)38(21-31)48-3/h8-12,15,18-25,35H,13-14,16-17,26-27H2,1-7H3.

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

N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 704.87 g/mol, XLogP of 7.84, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).