1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine

C38H48N4O6 — CID 22932994

IUPAC1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine
SMILESCOc1cc(-c2ncccc2CCCN2CCN(CCCc3cccnc3-c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C38H48N4O6/c1-43-31-23-29(24-32(44-2)37(31)47-5)35-27(11-7-15-39-35)13-9-17-41-19-21-42(22-20-41)18-10-14-28-12-8-16-40-36(28)30-25-33(45-3)38(48-6)34(26-30)46-4/h7-8,11-12,15-16,23-26H,9-10,13-14,17-22H2,1-6H3
InChIKeyAEFWGGXERQHKDW-UHFFFAOYSA-N
MW656.82 g/mol
LogP6.05
Rot. Bonds16

About 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine

1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine (PubChem CID 22932994) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine.

Molecular Properties

Compound Name1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine
PubChem CID22932994
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
IUPAC Name1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine
SMILESCOc1cc(-c2ncccc2CCCN2CCN(CCCc3cccnc3-c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C38H48N4O6/c1-43-31-23-29(24-32(44-2)37(31)47-5)35-27(11-7-15-39-35)13-9-17-41-19-21-42(22-20-41)18-10-14-28-12-8-16-40-36(28)30-25-33(45-3)38(48-6)34(26-30)46-4/h7-8,11-12,15-16,23-26H,9-10,13-14,17-22H2,1-6H3
InChIKeyAEFWGGXERQHKDW-UHFFFAOYSA-N
XLogP6.05
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propan-1-ol
CID 18674981
[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methanol
CID 22557920
2-(3,4,5-trimethoxyphenyl)-4-[3-[4-[3-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]propyl]piperazin-1-yl]propyl]-1,3-thiazole
CID 10146456
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
[2-(3,5-dimethoxy-4-methylphenyl)-3-pyridinyl]methanol
CID 142818156
1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane
CID 142201358
1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546847
[2-(3,4-dimethoxyphenyl)-3-pyridinyl]methanol
CID 54102100
3-(3-piperidin-1-ylpropyl)pyridin-2-amine
CID 159183152
4-[3-(4-heptylpiperazin-1-yl)propyl]-8-methoxyquinoline
CID 67551289
1-[3-(3-fluoro-2-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862945

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine?
The IUPAC name of 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine (CID 22932994) is 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine.
What is the SMILES notation for 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine?
The canonical SMILES for 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine is COc1cc(-c2ncccc2CCCN2CCN(CCCc3cccnc3-c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine?
The InChIKey is AEFWGGXERQHKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O6/c1-43-31-23-29(24-32(44-2)37(31)47-5)35-27(11-7-15-39-35)13-9-17-41-19-21-42(22-20-41)18-10-14-28-12-8-16-40-36(28)30-25-33(45-3)38(48-6)34(26-30)46-4/h7-8,11-12,15-16,23-26H,9-10,13-14,17-22H2,1-6H3.
What are the key properties of 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine?
1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine has a molecular weight of 656.82 g/mol, XLogP of 6.05, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propyl]piperazine is sourced from PubChem (CID 22932994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).