4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol

C28H30N4O3 — CID 10838101

IUPAC4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol
SMILESCc1cccc(-c2cccc(COCc3cccc(-c4cccc(COCCCCO)n4)n3)n2)n1
InChIInChI=1S/C28H30N4O3/c1-21-8-4-12-25(29-21)26-13-6-10-23(31-26)19-35-20-24-11-7-15-28(32-24)27-14-5-9-22(30-27)18-34-17-3-2-16-33/h4-15,33H,2-3,16-20H2,1H3
InChIKeyKBKJJEDBIXEBDQ-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.91
Rot. Bonds12

About 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol

4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol (PubChem CID 10838101) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol.

Molecular Properties

Compound Name4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol
PubChem CID10838101
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol
SMILESCc1cccc(-c2cccc(COCc3cccc(-c4cccc(COCCCCO)n4)n3)n2)n1
InChIInChI=1S/C28H30N4O3/c1-21-8-4-12-25(29-21)26-13-6-10-23(31-26)19-35-20-24-11-7-15-28(32-24)27-14-5-9-22(30-27)18-34-17-3-2-16-33/h4-15,33H,2-3,16-20H2,1H3
InChIKeyKBKJJEDBIXEBDQ-UHFFFAOYSA-N
XLogP4.91
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol?
The IUPAC name of 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol (CID 10838101) is 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol.
What is the SMILES notation for 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol?
The canonical SMILES for 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol is Cc1cccc(-c2cccc(COCc3cccc(-c4cccc(COCCCCO)n4)n3)n2)n1.
What is the InChIKey of 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol?
The InChIKey is KBKJJEDBIXEBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-21-8-4-12-25(29-21)26-13-6-10-23(31-26)19-35-20-24-11-7-15-28(32-24)27-14-5-9-22(30-27)18-34-17-3-2-16-33/h4-15,33H,2-3,16-20H2,1H3.
What are the key properties of 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol?
4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol has a molecular weight of 470.57 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxy]butan-1-ol is sourced from PubChem (CID 10838101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).