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

C24H18N6O — CID 135497854

IUPAC4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C24H18N6O/c1-31-13-15-6-4-8-20-21(15)28-24(27-20)22-18-9-16(11-26-23(18)30-29-22)19-12-25-10-14-5-2-3-7-17(14)19/h2-12H,13H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyQKVCYCAAFKGTNA-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.86
Rot. Bonds4

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

4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (PubChem CID 135497854) has the molecular formula C24H18N6O and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
PubChem CID135497854
Molecular FormulaC24H18N6O
Molecular Weight406.45 g/mol
Exact Mass406.15
IUPAC Name4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C24H18N6O/c1-31-13-15-6-4-8-20-21(15)28-24(27-20)22-18-9-16(11-26-23(18)30-29-22)19-12-25-10-14-5-2-3-7-17(14)19/h2-12H,13H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyQKVCYCAAFKGTNA-UHFFFAOYSA-N
XLogP4.86
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The IUPAC name of 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (CID 135497854) is 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.
What is the SMILES notation for 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The canonical SMILES for 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The InChIKey is QKVCYCAAFKGTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O/c1-31-13-15-6-4-8-20-21(15)28-24(27-20)22-18-9-16(11-26-23(18)30-29-22)19-12-25-10-14-5-2-3-7-17(14)19/h2-12H,13H2,1H3,(H,27,28)(H,26,29,30).
What are the key properties of 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline has a molecular weight of 406.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is sourced from PubChem (CID 135497854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).