[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol

C24H27N5O2 — CID 155123690

IUPAC[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCCOc1cc(-c2cccc(CCCCN)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C24H27N5O2/c1-2-31-23-14-17(21-10-5-8-18(27-21)7-3-4-12-25)13-22-20(23)15-26-29(22)24-11-6-9-19(16-30)28-24/h5-6,8-11,13-15,30H,2-4,7,12,16,25H2,1H3
InChIKeyDXYLTHNKMKZVCO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.65
Rot. Bonds9

About [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol (PubChem CID 155123690) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
PubChem CID155123690
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCCOc1cc(-c2cccc(CCCCN)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C24H27N5O2/c1-2-31-23-14-17(21-10-5-8-18(27-21)7-3-4-12-25)13-22-20(23)15-26-29(22)24-11-6-9-19(16-30)28-24/h5-6,8-11,13-15,30H,2-4,7,12,16,25H2,1H3
InChIKeyDXYLTHNKMKZVCO-UHFFFAOYSA-N
XLogP3.65
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
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 [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol (CID 155123690) is [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol is CCOc1cc(-c2cccc(CCCCN)n2)cc2c1cnn2-c1cccc(CO)n1.
What is the InChIKey of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is DXYLTHNKMKZVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-2-31-23-14-17(21-10-5-8-18(27-21)7-3-4-12-25)13-22-20(23)15-26-29(22)24-11-6-9-19(16-30)28-24/h5-6,8-11,13-15,30H,2-4,7,12,16,25H2,1H3.
What are the key properties of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 417.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 155123690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).