ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol

C34H42N4O6 — CID 142882142

About ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol

ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol (PubChem CID 142882142) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
• PubChem CID: 142882142
• Molecular Formula: C34H42N4O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.31
• IUPAC Name: ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
• SMILES: CC.COc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)ccn2)cc(O)c1O
• InChI: InChI=1S/C32H36N4O6.C2H6/c1-39-28-16-23(15-27(37)31(28)38)25-13-21(5-7-33-25)19-35-9-11-36(12-10-35)20-22-6-8-34-26(14-22)24-17-29(40-2)32(42-4)30(18-24)41-3;1-2/h5-8,13-18,37-38H,9-12,19-20H2,1-4H3;1-2H3
• InChIKey: GNNMGZSFEJRURR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 109.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol?

The IUPAC name of 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) is ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol.

What is the SMILES notation for ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol?

The canonical SMILES for ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol is CC.COc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)ccn2)cc(O)c1O.

What is the InChIKey of ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol?

The InChIKey is GNNMGZSFEJRURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6.C2H6/c1-39-28-16-23(15-27(37)31(28)38)25-13-21(5-7-33-25)19-35-9-11-36(12-10-35)20-22-6-8-34-26(14-22)24-17-29(40-2)32(42-4)30(18-24)41-3;1-2/h5-8,13-18,37-38H,9-12,19-20H2,1-4H3;1-2H3.

What are the key properties of ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol?

ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol has a molecular weight of 602.73 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol is sourced from PubChem (CID 142882142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).