4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline

C26H22N6O2 — CID 135497866

IUPAC4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCOCCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H22N6O2/c1-33-9-10-34-15-17-6-4-8-22-23(17)30-26(29-22)24-20-11-18(13-28-25(20)32-31-24)21-14-27-12-16-5-2-3-7-19(16)21/h2-8,11-14H,9-10,15H2,1H3,(H,29,30)(H,28,31,32)
InChIKeyBZUWRRWBKFDTIH-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.88
Rot. Bonds7

About 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline

4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (PubChem CID 135497866) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
PubChem CID135497866
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCOCCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H22N6O2/c1-33-9-10-34-15-17-6-4-8-22-23(17)30-26(29-22)24-20-11-18(13-28-25(20)32-31-24)21-14-27-12-16-5-2-3-7-19(16)21/h2-8,11-14H,9-10,15H2,1H3,(H,29,30)(H,28,31,32)
InChIKeyBZUWRRWBKFDTIH-UHFFFAOYSA-N
XLogP4.88
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The IUPAC name of 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (CID 135497866) is 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.
What is the SMILES notation for 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The canonical SMILES for 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is COCCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The InChIKey is BZUWRRWBKFDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-33-9-10-34-15-17-6-4-8-22-23(17)30-26(29-22)24-20-11-18(13-28-25(20)32-31-24)21-14-27-12-16-5-2-3-7-19(16)21/h2-8,11-14H,9-10,15H2,1H3,(H,29,30)(H,28,31,32).
What are the key properties of 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline has a molecular weight of 450.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is sourced from PubChem (CID 135497866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).