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

C43H49N3O8S — CID 20765920

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

N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 20765920) has the molecular formula C43H49N3O8S and a molecular weight of 767.94 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 20765920
• Molecular Formula: C43H49N3O8S
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.32
• IUPAC Name: N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cc(-c2cccc(CN(c3ccc(S(C)(=O)=O)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC
• InChI: InChI=1S/C43H49N3O8S/c1-49-38-23-32(24-39(50-2)42(38)53-5)31-10-8-9-29(21-31)28-46(34-11-13-36(14-12-34)55(7,47)48)35-16-19-45(20-17-35)27-30-15-18-44-37(22-30)33-25-40(51-3)43(54-6)41(26-33)52-4/h8-15,18,21-26,35H,16-17,19-20,27-28H2,1-7H3
• InChIKey: MXPJYQXQAJZHGE-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 108.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 20765920) is N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cccc(CN(c3ccc(S(C)(=O)=O)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.

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

The InChIKey is MXPJYQXQAJZHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O8S/c1-49-38-23-32(24-39(50-2)42(38)53-5)31-10-8-9-29(21-31)28-46(34-11-13-36(14-12-34)55(7,47)48)35-16-19-45(20-17-35)27-30-15-18-44-37(22-30)33-25-40(51-3)43(54-6)41(26-33)52-4/h8-15,18,21-26,35H,16-17,19-20,27-28H2,1-7H3.

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

N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 767.94 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 20765920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).