1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

C32H36N4O3 — CID 12021161

IUPAC1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(C)cc5)c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C32H36N4O3/c1-23-5-7-26(8-6-23)28-17-24(9-11-33-28)21-35-13-15-36(16-14-35)22-25-10-12-34-29(18-25)27-19-30(37-2)32(39-4)31(20-27)38-3/h5-12,17-20H,13-16,21-22H2,1-4H3
InChIKeyXYFWZOLRAYRFBB-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.46
Rot. Bonds9

About 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 12021161) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
PubChem CID12021161
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(C)cc5)c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C32H36N4O3/c1-23-5-7-26(8-6-23)28-17-24(9-11-33-28)21-35-13-15-36(16-14-35)22-25-10-12-34-29(18-25)27-19-30(37-2)32(39-4)31(20-27)38-3/h5-12,17-20H,13-16,21-22H2,1-4H3
InChIKeyXYFWZOLRAYRFBB-UHFFFAOYSA-N
XLogP5.46
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (CID 12021161) is 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is COc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(C)cc5)c4)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The InChIKey is XYFWZOLRAYRFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-23-5-7-26(8-6-23)28-17-24(9-11-33-28)21-35-13-15-36(16-14-35)22-25-10-12-34-29(18-25)27-19-30(37-2)32(39-4)31(20-27)38-3/h5-12,17-20H,13-16,21-22H2,1-4H3.
What are the key properties of 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 524.67 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 12021161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).