1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine

C38H42N4O6 — CID 142882136

IUPAC1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(C#Cc2cc(CN3CCN(CC4=CC(C#Cc5cc(OC)c(OC)c(OC)c5)NC=C4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C38H42N4O6/c1-43-33-21-27(22-34(44-2)37(33)47-5)7-9-31-19-29(11-13-39-31)25-41-15-17-42(18-16-41)26-30-12-14-40-32(20-30)10-8-28-23-35(45-3)38(48-6)36(24-28)46-4/h11-14,19-24,31,39H,15-18,25-26H2,1-6H3
InChIKeyVCNCRXQJPVCQQD-UHFFFAOYSA-N
MW650.78 g/mol
LogP4.11
Rot. Bonds10

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

1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine (PubChem CID 142882136) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine
PubChem CID142882136
Molecular FormulaC38H42N4O6
Molecular Weight650.78 g/mol
Exact Mass650.31
IUPAC Name1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(C#Cc2cc(CN3CCN(CC4=CC(C#Cc5cc(OC)c(OC)c(OC)c5)NC=C4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C38H42N4O6/c1-43-33-21-27(22-34(44-2)37(33)47-5)7-9-31-19-29(11-13-39-31)25-41-15-17-42(18-16-41)26-30-12-14-40-32(20-30)10-8-28-23-35(45-3)38(48-6)36(24-28)46-4/h11-14,19-24,31,39H,15-18,25-26H2,1-6H3
InChIKeyVCNCRXQJPVCQQD-UHFFFAOYSA-N
XLogP4.11
TPSA86.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.78
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine with MolForge

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Related Compounds

4-[(4-methylpiperidin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)pyridine
CID 21338831
4-(piperidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine;tetrahydrochloride
CID 141070239
ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
CID 142882142
1-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546806
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
CID 142818332
4-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 63886534
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 828691
(3S)-N-methyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine
CID 12043144
1-[4-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2843183
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 11893055

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine (CID 142882136) is 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine is COc1cc(C#Cc2cc(CN3CCN(CC4=CC(C#Cc5cc(OC)c(OC)c(OC)c5)NC=C4)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine?
The InChIKey is VCNCRXQJPVCQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O6/c1-43-33-21-27(22-34(44-2)37(33)47-5)7-9-31-19-29(11-13-39-31)25-41-15-17-42(18-16-41)26-30-12-14-40-32(20-30)10-8-28-23-35(45-3)38(48-6)36(24-28)46-4/h11-14,19-24,31,39H,15-18,25-26H2,1-6H3.
What are the key properties of 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine?
1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine has a molecular weight of 650.78 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 142882136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).