N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine

C48H58N4O3S — CID 142906140

About N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine

N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine (PubChem CID 142906140) has the molecular formula C48H58N4O3S and a molecular weight of 771.08 g/mol. Its IUPAC name is N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine
• PubChem CID: 142906140
• Molecular Formula: C48H58N4O3S
• Molecular Weight: 771.08 g/mol
• Exact Mass: 770.42
• IUPAC Name: N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine
• SMILES: COc1cc(C2C=C(CN3CCC(N(Cc4cccnc4-c4cc(OC)c(C5CCC5)c(OC)c4)c4cccc(SC)c4)CC3)C=CN2)cc(C2CCC2)c1C
• InChI: InChI=1S/C48H58N4O3S/c1-32-42(34-10-6-11-34)25-37(26-44(32)53-2)43-24-33(17-21-49-43)30-51-22-18-39(19-23-51)52(40-15-8-16-41(29-40)56-5)31-36-14-9-20-50-48(36)38-27-45(54-3)47(35-12-7-13-35)46(28-38)55-4/h8-9,14-17,20-21,24-29,34-35,39,43,49H,6-7,10-13,18-19,22-23,30-31H2,1-5H3
• InChIKey: MYZZDFPTVJLNNU-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 59.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.08
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine?

The IUPAC name of N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine (CID 142906140) is N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine.

What is the SMILES notation for N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine?

The canonical SMILES for N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine is COc1cc(C2C=C(CN3CCC(N(Cc4cccnc4-c4cc(OC)c(C5CCC5)c(OC)c4)c4cccc(SC)c4)CC3)C=CN2)cc(C2CCC2)c1C.

What is the InChIKey of N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine?

The InChIKey is MYZZDFPTVJLNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N4O3S/c1-32-42(34-10-6-11-34)25-37(26-44(32)53-2)43-24-33(17-21-49-43)30-51-22-18-39(19-23-51)52(40-15-8-16-41(29-40)56-5)31-36-14-9-20-50-48(36)38-27-45(54-3)47(35-12-7-13-35)46(28-38)55-4/h8-9,14-17,20-21,24-29,34-35,39,43,49H,6-7,10-13,18-19,22-23,30-31H2,1-5H3.

What are the key properties of N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine?

N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine has a molecular weight of 771.08 g/mol, XLogP of 10.60, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine is sourced from PubChem (CID 142906140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).