ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate

C23H29N5O5 — CID 20760338

IUPACethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)CC2)nc1
InChIInChI=1S/C23H29N5O5/c1-2-32-22(30)15-6-7-20(25-12-15)28-10-8-16(9-11-28)24-13-17(29)14-33-19-5-3-4-18-21(19)27-23(31)26-18/h3-7,12,16-17,24,29H,2,8-11,13-14H2,1H3,(H2,26,27,31)/t17-/m0/s1
InChIKeyVGNMOOOFHDFJLG-KRWDZBQOSA-N
MW455.52 g/mol
LogP1.43
Rot. Bonds9

About ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 20760338) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID20760338
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Nameethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)CC2)nc1
InChIInChI=1S/C23H29N5O5/c1-2-32-22(30)15-6-7-20(25-12-15)28-10-8-16(9-11-28)24-13-17(29)14-33-19-5-3-4-18-21(19)27-23(31)26-18/h3-7,12,16-17,24,29H,2,8-11,13-14H2,1H3,(H2,26,27,31)/t17-/m0/s1
InChIKeyVGNMOOOFHDFJLG-KRWDZBQOSA-N
XLogP1.43
TPSA132.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 18768664
(5Z)-5-[[4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87937666
(5Z)-5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87937660
(3Z)-3-[(5Z)-5-[[4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1,1-dimethylguanidine
CID 142109147
4-[3-[(1-dibenzofuran-2-ylsulfonylpiperidin-4-yl)amino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 10280297
4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
CID 70034019
4-[(2R)-3-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70007918
ethyl 6-[4-[[(3R)-1-methylpyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
CID 59785799
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-(4-pyrazol-1-ylpiperidin-1-yl)pyridine-3-carboxylate
CID 133277944
ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate
CID 69353578

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate (CID 20760338) is ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCC(NC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is VGNMOOOFHDFJLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-2-32-22(30)15-6-7-20(25-12-15)28-10-8-16(9-11-28)24-13-17(29)14-33-19-5-3-4-18-21(19)27-23(31)26-18/h3-7,12,16-17,24,29H,2,8-11,13-14H2,1H3,(H2,26,27,31)/t17-/m0/s1.
What are the key properties of ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 455.52 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 20760338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).