3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid

C33H33N5O4 — CID 170162323

IUPAC3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4nc(OCc5ccccc5)cc5ccccc45)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C33H33N5O4/c39-33(40)25-10-11-28-29(18-25)38(20-26-12-17-41-26)30(34-28)21-36-13-15-37(16-14-36)32-27-9-5-4-8-24(27)19-31(35-32)42-22-23-6-2-1-3-7-23/h1-11,18-19,26H,12-17,20-22H2,(H,39,40)
InChIKeyJRAWZYGXACUYOP-UHFFFAOYSA-N
MW563.66 g/mol
LogP4.97
Rot. Bonds9

About 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170162323) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID170162323
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC Name3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4nc(OCc5ccccc5)cc5ccccc45)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C33H33N5O4/c39-33(40)25-10-11-28-29(18-25)38(20-26-12-17-41-26)30(34-28)21-36-13-15-37(16-14-36)32-27-9-5-4-8-24(27)19-31(35-32)42-22-23-6-2-1-3-7-23/h1-11,18-19,26H,12-17,20-22H2,(H,39,40)
InChIKeyJRAWZYGXACUYOP-UHFFFAOYSA-N
XLogP4.97
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737611
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 163230655
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
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
methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 175442675
2-[[4-[6-[(4-cyclopropyl-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164708953
methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175442555
2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442636
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442644
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737447
benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate
CID 162737413

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 170162323) is 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4nc(OCc5ccccc5)cc5ccccc45)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JRAWZYGXACUYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c39-33(40)25-10-11-28-29(18-25)38(20-26-12-17-41-26)30(34-28)21-36-13-15-37(16-14-36)32-27-9-5-4-8-24(27)19-31(35-32)42-22-23-6-2-1-3-7-23/h1-11,18-19,26H,12-17,20-22H2,(H,39,40).
What are the key properties of 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 563.66 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170162323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).