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

C38H42N4O4S — CID 22557946

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

1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 22557946) has the molecular formula C38H42N4O4S and a molecular weight of 650.85 g/mol. Its IUPAC name is 1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 22557946
• Molecular Formula: C38H42N4O4S
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.29
• IUPAC Name: 1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cccc(-c2cc(CN3CCC(N(Cc4cncc(-c5cc(OC)c(OC)c(OC)c5)c4)c4cc(C)cs4)CC3)ccn2)c1
• InChI: InChI=1S/C38H42N4O4S/c1-26-15-37(47-25-26)42(24-28-16-31(22-39-21-28)30-19-35(44-3)38(46-5)36(20-30)45-4)32-10-13-41(14-11-32)23-27-9-12-40-34(17-27)29-7-6-8-33(18-29)43-2/h6-9,12,15-22,25,32H,10-11,13-14,23-24H2,1-5H3
• InChIKey: YYUWCWCZMICAOE-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 69.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 22557946) is 1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for 1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is COc1cccc(-c2cc(CN3CCC(N(Cc4cncc(-c5cc(OC)c(OC)c(OC)c5)c4)c4cc(C)cs4)CC3)ccn2)c1.

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

The InChIKey is YYUWCWCZMICAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4S/c1-26-15-37(47-25-26)42(24-28-16-31(22-39-21-28)30-19-35(44-3)38(46-5)36(20-30)45-4)32-10-13-41(14-11-32)23-27-9-12-40-34(17-27)29-7-6-8-33(18-29)43-2/h6-9,12,15-22,25,32H,10-11,13-14,23-24H2,1-5H3.

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

1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 650.85 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 22557946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).