2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H31ClN4O5 — CID 163436696

IUPAC2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@H](c4ccc(Cl)cn4)CO5)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H31ClN4O5/c32-21-5-7-25(33-15-21)28-18-40-27-3-1-2-23(30(27)41-28)19-8-11-35(12-9-19)17-29-34-24-6-4-20(31(37)38)14-26(24)36(29)16-22-10-13-39-22/h1-7,14-15,19,22,28H,8-13,16-18H2,(H,37,38)/t22-,28-/m0/s1
InChIKeyAVCNHNJTCZQREM-DWACAAAGSA-N
MW575.07 g/mol
LogP5.46
Rot. Bonds7

About 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163436696) has the molecular formula C31H31ClN4O5 and a molecular weight of 575.07 g/mol. Its IUPAC name is 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID163436696
Molecular FormulaC31H31ClN4O5
Molecular Weight575.07 g/mol
Exact Mass574.20
IUPAC Name2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@H](c4ccc(Cl)cn4)CO5)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H31ClN4O5/c32-21-5-7-25(33-15-21)28-18-40-27-3-1-2-23(30(27)41-28)19-8-11-35(12-9-19)17-29-34-24-6-4-20(31(37)38)14-26(24)36(29)16-22-10-13-39-22/h1-7,14-15,19,22,28H,8-13,16-18H2,(H,37,38)/t22-,28-/m0/s1
InChIKeyAVCNHNJTCZQREM-DWACAAAGSA-N
XLogP5.46
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
CID 170279541
methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166935318
2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane
CID 178060377
1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
CID 170279514
2-[[4-[3-(4-cyano-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 163637804
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;cyclobutane;methanol
CID 165091983
2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 166935274
2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177373612
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
2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167451338
2-[[4-[4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174239304
amino 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155725109

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163436696) is 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@H](c4ccc(Cl)cn4)CO5)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is AVCNHNJTCZQREM-DWACAAAGSA-N. The full InChI is InChI=1S/C31H31ClN4O5/c32-21-5-7-25(33-15-21)28-18-40-27-3-1-2-23(30(27)41-28)19-8-11-35(12-9-19)17-29-34-24-6-4-20(31(37)38)14-26(24)36(29)16-22-10-13-39-22/h1-7,14-15,19,22,28H,8-13,16-18H2,(H,37,38)/t22-,28-/m0/s1.
What are the key properties of 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 575.07 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163436696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).