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

C23H16N6 — CID 135497852

IUPAC4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C23H16N6/c1-13-5-4-8-19-20(13)27-23(26-19)21-17-9-15(11-25-22(17)29-28-21)18-12-24-10-14-6-2-3-7-16(14)18/h2-12H,1H3,(H,26,27)(H,25,28,29)
InChIKeyKYLXOJOIXAIVQX-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.02
Rot. Bonds2

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

4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (PubChem CID 135497852) has the molecular formula C23H16N6 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
PubChem CID135497852
Molecular FormulaC23H16N6
Molecular Weight376.42 g/mol
Exact Mass376.14
IUPAC Name4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C23H16N6/c1-13-5-4-8-19-20(13)27-23(26-19)21-17-9-15(11-25-22(17)29-28-21)18-12-24-10-14-6-2-3-7-16(14)18/h2-12H,1H3,(H,26,27)(H,25,28,29)
InChIKeyKYLXOJOIXAIVQX-UHFFFAOYSA-N
XLogP5.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The IUPAC name of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (CID 135497852) is 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.
What is the SMILES notation for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The canonical SMILES for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is Cc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The InChIKey is KYLXOJOIXAIVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6/c1-13-5-4-8-19-20(13)27-23(26-19)21-17-9-15(11-25-22(17)29-28-21)18-12-24-10-14-6-2-3-7-16(14)18/h2-12H,1H3,(H,26,27)(H,25,28,29).
What are the key properties of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline has a molecular weight of 376.42 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is sourced from PubChem (CID 135497852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).