1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

C39H44Cl4N4O4 — CID 18174309

About 1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (PubChem CID 18174309) has the molecular formula C39H44Cl4N4O4 and a molecular weight of 774.62 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

Molecular Properties

• Compound Name: 1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
• PubChem CID: 18174309
• Molecular Formula: C39H44Cl4N4O4
• Molecular Weight: 774.62 g/mol
• Exact Mass: 772.21
• IUPAC Name: 1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
• SMILES: COc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3ccnc(-c4ccc(Cl)cc4)c3)CC2)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C39H41ClN4O4.3ClH/c1-45-34-11-9-32(10-12-34)44(26-28-14-18-42-36(22-28)30-23-37(46-2)39(48-4)38(24-30)47-3)33-15-19-43(20-16-33)25-27-13-17-41-35(21-27)29-5-7-31(40)8-6-29;;;/h5-14,17-18,21-24,33H,15-16,19-20,25-26H2,1-4H3;3*1H
• InChIKey: RDYSUEZRRXRBDO-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.62
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (CID 18174309) is 1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

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

The canonical SMILES for 1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is COc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3ccnc(-c4ccc(Cl)cc4)c3)CC2)cc1.Cl.Cl.Cl.

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

The InChIKey is RDYSUEZRRXRBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN4O4.3ClH/c1-45-34-11-9-32(10-12-34)44(26-28-14-18-42-36(22-28)30-23-37(46-2)39(48-4)38(24-30)47-3)33-15-19-43(20-16-33)25-27-13-17-41-35(21-27)29-5-7-31(40)8-6-29;;;/h5-14,17-18,21-24,33H,15-16,19-20,25-26H2,1-4H3;3*1H.

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

1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride has a molecular weight of 774.62 g/mol, XLogP of 9.44, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is sourced from PubChem (CID 18174309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).