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

C25H29N5O2 — CID 118663929

IUPAC[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCC(C)Oc1cc(-c2cccc(CCCCN)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C25H29N5O2/c1-17(2)32-24-14-18(22-10-5-8-19(28-22)7-3-4-12-26)13-23-21(24)15-27-30(23)25-11-6-9-20(16-31)29-25/h5-6,8-11,13-15,17,31H,3-4,7,12,16,26H2,1-2H3
InChIKeyCAEIYSGQXMFXJS-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.04
Rot. Bonds9

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

[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118663929) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol
PubChem CID118663929
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCC(C)Oc1cc(-c2cccc(CCCCN)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C25H29N5O2/c1-17(2)32-24-14-18(22-10-5-8-19(28-22)7-3-4-12-26)13-23-21(24)15-27-30(23)25-11-6-9-20(16-31)29-25/h5-6,8-11,13-15,17,31H,3-4,7,12,16,26H2,1-2H3
InChIKeyCAEIYSGQXMFXJS-UHFFFAOYSA-N
XLogP4.04
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.04
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-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol (CID 118663929) is [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol is CC(C)Oc1cc(-c2cccc(CCCCN)n2)cc2c1cnn2-c1cccc(CO)n1.
What is the InChIKey of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is CAEIYSGQXMFXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-17(2)32-24-14-18(22-10-5-8-19(28-22)7-3-4-12-26)13-23-21(24)15-27-30(23)25-11-6-9-20(16-31)29-25/h5-6,8-11,13-15,17,31H,3-4,7,12,16,26H2,1-2H3.
What are the key properties of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 431.54 g/mol, XLogP of 4.04, 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-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118663929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).