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

C40H44N4O5 — CID 18174122

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

N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174122) has the molecular formula C40H44N4O5 and a molecular weight of 660.81 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 18174122
• Molecular Formula: C40H44N4O5
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.33
• IUPAC Name: N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3ccnc(-c4ccccc4OC)c3)CC2)cc1
• InChI: InChI=1S/C40H44N4O5/c1-45-33-12-10-31(11-13-33)44(27-29-15-18-41-35(22-29)30-24-38(47-3)40(49-5)39(25-30)48-4)32-16-20-43(21-17-32)26-28-14-19-42-36(23-28)34-8-6-7-9-37(34)46-2/h6-15,18-19,22-25,32H,16-17,20-21,26-27H2,1-5H3
• InChIKey: PNRKTBUCPRFIRR-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 78.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 18174122) is N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3ccnc(-c4ccccc4OC)c3)CC2)cc1.

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

The InChIKey is PNRKTBUCPRFIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O5/c1-45-33-12-10-31(11-13-33)44(27-29-15-18-41-35(22-29)30-24-38(47-3)40(49-5)39(25-30)48-4)32-16-20-43(21-17-32)26-28-14-19-42-36(23-28)34-8-6-7-9-37(34)46-2/h6-15,18-19,22-25,32H,16-17,20-21,26-27H2,1-5H3.

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

N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 660.81 g/mol, XLogP of 7.52, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).