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

C43H51Cl2N3O6S — CID 70024438

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

N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 70024438) has the molecular formula C43H51Cl2N3O6S and a molecular weight of 808.87 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
• PubChem CID: 70024438
• Molecular Formula: C43H51Cl2N3O6S
• Molecular Weight: 808.87 g/mol
• Exact Mass: 807.29
• IUPAC Name: N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
• SMILES: COc1cc(-c2cccc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(SC)cc4)CC3)c2)cc(OC)c1OC.Cl.Cl
• InChI: InChI=1S/C43H49N3O6S.2ClH/c1-47-38-23-32(24-39(48-2)42(38)51-5)31-10-8-9-29(21-31)27-45-19-16-35(17-20-45)46(34-11-13-36(53-7)14-12-34)28-30-15-18-44-37(22-30)33-25-40(49-3)43(52-6)41(26-33)50-4;;/h8-15,18,21-26,35H,16-17,19-20,27-28H2,1-7H3;2*1H
• InChIKey: QFVRDIBROCKOJZ-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 74.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.87
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride (CID 70024438) is N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride.

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

The canonical SMILES for N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride is COc1cc(-c2cccc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(SC)cc4)CC3)c2)cc(OC)c1OC.Cl.Cl.

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

The InChIKey is QFVRDIBROCKOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O6S.2ClH/c1-47-38-23-32(24-39(48-2)42(38)51-5)31-10-8-9-29(21-31)27-45-19-16-35(17-20-45)46(34-11-13-36(53-7)14-12-34)28-30-15-18-44-37(22-30)33-25-40(49-3)43(52-6)41(26-33)50-4;;/h8-15,18,21-26,35H,16-17,19-20,27-28H2,1-7H3;2*1H.

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

N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 808.87 g/mol, XLogP of 9.70, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 70024438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).