1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol

C32H32N6O5 — CID 70802790

IUPAC1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol
SMILESCCOc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(C(C)O)cc6[nH]5)nc4)cn3)[nH]c2c1
InChIInChI=1S/C32H32N6O5/c1-3-41-22-5-9-26-30(17-22)38-32(36-26)28-11-7-24(19-34-28)43-15-13-40-12-14-42-23-6-10-27(33-18-23)31-35-25-8-4-21(20(2)39)16-29(25)37-31/h4-11,16-20,39H,3,12-15H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyRTPUVWNOGKPPHK-UHFFFAOYSA-N
MW580.65 g/mol
LogP5.49
Rot. Bonds13

About 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol

1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol (PubChem CID 70802790) has the molecular formula C32H32N6O5 and a molecular weight of 580.65 g/mol. Its IUPAC name is 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol
PubChem CID70802790
Molecular FormulaC32H32N6O5
Molecular Weight580.65 g/mol
Exact Mass580.24
IUPAC Name1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol
SMILESCCOc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(C(C)O)cc6[nH]5)nc4)cn3)[nH]c2c1
InChIInChI=1S/C32H32N6O5/c1-3-41-22-5-9-26-30(17-22)38-32(36-26)28-11-7-24(19-34-28)43-15-13-40-12-14-42-23-6-10-27(33-18-23)31-35-25-8-4-21(20(2)39)16-29(25)37-31/h4-11,16-20,39H,3,12-15H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyRTPUVWNOGKPPHK-UHFFFAOYSA-N
XLogP5.49
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol?
The IUPAC name of 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol (CID 70802790) is 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol?
The canonical SMILES for 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol is CCOc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(C(C)O)cc6[nH]5)nc4)cn3)[nH]c2c1.
What is the InChIKey of 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol?
The InChIKey is RTPUVWNOGKPPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O5/c1-3-41-22-5-9-26-30(17-22)38-32(36-26)28-11-7-24(19-34-28)43-15-13-40-12-14-42-23-6-10-27(33-18-23)31-35-25-8-4-21(20(2)39)16-29(25)37-31/h4-11,16-20,39H,3,12-15H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol?
1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol has a molecular weight of 580.65 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[2-[2-[[6-(6-ethoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]ethanol is sourced from PubChem (CID 70802790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).