2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H33ClN4O4 — CID 159973727

IUPAC2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4cccc(CC5CCOc6cc(Cl)ccc65)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H33ClN4O4/c34-24-5-6-27-22(10-14-42-31(27)18-24)16-25-2-1-3-28(35-25)21-8-12-37(13-9-21)20-32-36-29-7-4-23(33(39)40)17-30(29)38(32)19-26-11-15-41-26/h1-8,17-18,22,26H,9-16,19-20H2,(H,39,40)/t22?,26-/m0/s1
InChIKeyUIFKLBWXSAVIHL-XGCAABAXSA-N
MW585.10 g/mol
LogP5.97
Rot. Bonds8

About 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 159973727) has the molecular formula C33H33ClN4O4 and a molecular weight of 585.10 g/mol. Its IUPAC name is 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID159973727
Molecular FormulaC33H33ClN4O4
Molecular Weight585.10 g/mol
Exact Mass584.22
IUPAC Name2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4cccc(CC5CCOc6cc(Cl)ccc65)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H33ClN4O4/c34-24-5-6-27-22(10-14-42-31(27)18-24)16-25-2-1-3-28(35-25)21-8-12-37(13-9-21)20-32-36-29-7-4-23(33(39)40)17-30(29)38(32)19-26-11-15-41-26/h1-8,17-18,22,26H,9-16,19-20H2,(H,39,40)/t22?,26-/m0/s1
InChIKeyUIFKLBWXSAVIHL-XGCAABAXSA-N
XLogP5.97
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166935225
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 152664367
2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129295
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156869864
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 150530483
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155612976
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172559414
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190506
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090420
2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601747
methyl 2-[[4-[6-(1,3-benzoxazol-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175922175

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 159973727) is 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4cccc(CC5CCOc6cc(Cl)ccc65)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is UIFKLBWXSAVIHL-XGCAABAXSA-N. The full InChI is InChI=1S/C33H33ClN4O4/c34-24-5-6-27-22(10-14-42-31(27)18-24)16-25-2-1-3-28(35-25)21-8-12-37(13-9-21)20-32-36-29-7-4-23(33(39)40)17-30(29)38(32)19-26-11-15-41-26/h1-8,17-18,22,26H,9-16,19-20H2,(H,39,40)/t22?,26-/m0/s1.
What are the key properties of 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 585.10 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159973727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).