2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H37ClN4O6 — CID 175587805

IUPAC2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCOc1cc(C(=O)O)cc2c1nc(CN1CCC(C3OC(C)(c4ccc(Cl)cn4)Oc4ccccc43)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C34H37ClN4O6/c1-3-42-28-17-22(33(40)41)16-26-31(28)37-30(39(26)19-24-12-15-43-24)20-38-13-10-21(11-14-38)32-25-6-4-5-7-27(25)44-34(2,45-32)29-9-8-23(35)18-36-29/h4-9,16-18,21,24,32H,3,10-15,19-20H2,1-2H3,(H,40,41)/t24-,32?,34?/m0/s1
InChIKeyMJYMRXFFDOYUOI-RGDDMHCFSA-N
MW633.15 g/mol
LogP6.21
Rot. Bonds9

About 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175587805) has the molecular formula C34H37ClN4O6 and a molecular weight of 633.15 g/mol. Its IUPAC name is 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID175587805
Molecular FormulaC34H37ClN4O6
Molecular Weight633.15 g/mol
Exact Mass632.24
IUPAC Name2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCOc1cc(C(=O)O)cc2c1nc(CN1CCC(C3OC(C)(c4ccc(Cl)cn4)Oc4ccccc43)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C34H37ClN4O6/c1-3-42-28-17-22(33(40)41)16-26-31(28)37-30(39(26)19-24-12-15-43-24)20-38-13-10-21(11-14-38)32-25-6-4-5-7-27(25)44-34(2,45-32)29-9-8-23(35)18-36-29/h4-9,16-18,21,24,32H,3,10-15,19-20H2,1-2H3,(H,40,41)/t24-,32?,34?/m0/s1
InChIKeyMJYMRXFFDOYUOI-RGDDMHCFSA-N
XLogP6.21
TPSA108.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.15
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175431442
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
7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587857
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 175517344
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137893
methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137967
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;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 165108100
2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166496964
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;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 165026510
ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 175968524
(E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid
CID 167117136
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189293

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175587805) is 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CCOc1cc(C(=O)O)cc2c1nc(CN1CCC(C3OC(C)(c4ccc(Cl)cn4)Oc4ccccc43)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MJYMRXFFDOYUOI-RGDDMHCFSA-N. The full InChI is InChI=1S/C34H37ClN4O6/c1-3-42-28-17-22(33(40)41)16-26-31(28)37-30(39(26)19-24-12-15-43-24)20-38-13-10-21(11-14-38)32-25-6-4-5-7-27(25)44-34(2,45-32)29-9-8-23(35)18-36-29/h4-9,16-18,21,24,32H,3,10-15,19-20H2,1-2H3,(H,40,41)/t24-,32?,34?/m0/s1.
What are the key properties of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 633.15 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175587805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).