2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H31N7O3 — CID 175442636

IUPAC2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4ccc5cnn(Cc6ccccc6)c5n4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C30H31N7O3/c38-30(39)22-6-8-25-26(16-22)36(19-24-10-15-40-24)28(32-25)20-34-11-13-35(14-12-34)27-9-7-23-17-31-37(29(23)33-27)18-21-4-2-1-3-5-21/h1-9,16-17,24H,10-15,18-20H2,(H,38,39)
InChIKeyBUXRRFAASOLQMY-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.64
Rot. Bonds8

About 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175442636) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID175442636
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4ccc5cnn(Cc6ccccc6)c5n4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C30H31N7O3/c38-30(39)22-6-8-25-26(16-22)36(19-24-10-15-40-24)28(32-25)20-34-11-13-35(14-12-34)27-9-7-23-17-31-37(29(23)33-27)18-21-4-2-1-3-5-21/h1-9,16-17,24H,10-15,18-20H2,(H,38,39)
InChIKeyBUXRRFAASOLQMY-UHFFFAOYSA-N
XLogP3.64
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737526
3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 170162323
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442644
3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 175442549
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737447
2-[[4-[6-[(5-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737654
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 164708964
2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 162737744
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737639
2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442620
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734
2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737902

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175442636) is 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4ccc5cnn(Cc6ccccc6)c5n4)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is BUXRRFAASOLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c38-30(39)22-6-8-25-26(16-22)36(19-24-10-15-40-24)28(32-25)20-34-11-13-35(14-12-34)27-9-7-23-17-31-37(29(23)33-27)18-21-4-2-1-3-5-21/h1-9,16-17,24H,10-15,18-20H2,(H,38,39).
What are the key properties of 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 537.62 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175442636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).