N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine

C42H48N4O6S — CID 18342995

About N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine

N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18342995) has the molecular formula C42H48N4O6S and a molecular weight of 736.93 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 18342995
• Molecular Formula: C42H48N4O6S
• Molecular Weight: 736.93 g/mol
• Exact Mass: 736.33
• IUPAC Name: N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cc(-c2ccc(CN(c3cccc(SC)c3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)cn2)cc(OC)c1OC
• InChI: InChI=1S/C42H48N4O6S/c1-47-37-20-30(21-38(48-2)41(37)51-5)35-12-11-29(25-44-35)27-46(33-9-8-10-34(24-33)53-7)32-14-17-45(18-15-32)26-28-13-16-43-36(19-28)31-22-39(49-3)42(52-6)40(23-31)50-4/h8-13,16,19-25,32H,14-15,17-18,26-27H2,1-7H3
• InChIKey: RXOBEWHKJJHBRF-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 87.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.93
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 18342995) is N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

What is the SMILES notation for N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The canonical SMILES for N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2ccc(CN(c3cccc(SC)c3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)cn2)cc(OC)c1OC.

What is the InChIKey of N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The InChIKey is RXOBEWHKJJHBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O6S/c1-47-37-20-30(21-38(48-2)41(37)51-5)35-12-11-29(25-44-35)27-46(33-9-8-10-34(24-33)53-7)32-14-17-45(18-15-32)26-28-13-16-43-36(19-28)31-22-39(49-3)42(52-6)40(23-31)50-4/h8-13,16,19-25,32H,14-15,17-18,26-27H2,1-7H3.

What are the key properties of N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 736.93 g/mol, XLogP of 8.26, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18342995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).