5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

C29H36N2O5 — CID 26276829

IUPAC5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1C
InChIInChI=1S/C29H36N2O5/c1-19-20(2)25(34-3)8-6-21(19)18-31-12-10-29(33,11-13-31)23-7-9-26-22(15-23)16-27(36-26)28(32)30-17-24-5-4-14-35-24/h6-9,15-16,24,33H,4-5,10-14,17-18H2,1-3H3,(H,30,32)/t24-/m0/s1
InChIKeyGEVAOKLLSFEGEG-DEOSSOPVSA-N
MW492.62 g/mol
LogP4.45
Rot. Bonds7

About 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 26276829) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
PubChem CID26276829
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1C
InChIInChI=1S/C29H36N2O5/c1-19-20(2)25(34-3)8-6-21(19)18-31-12-10-29(33,11-13-31)23-7-9-26-22(15-23)16-27(36-26)28(32)30-17-24-5-4-14-35-24/h6-9,15-16,24,33H,4-5,10-14,17-18H2,1-3H3,(H,30,32)/t24-/m0/s1
InChIKeyGEVAOKLLSFEGEG-DEOSSOPVSA-N
XLogP4.45
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42349458
5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26318628
5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26339834
5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 45200461
5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42418125
5-[4-hydroxy-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42538079
5-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931
1-[(2,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071362
1-[(2,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071363
5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26341603
[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26349534
5-ethyl-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 46983992

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (CID 26276829) is 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1C.
What is the InChIKey of 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is GEVAOKLLSFEGEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-19-20(2)25(34-3)8-6-21(19)18-31-12-10-29(33,11-13-31)23-7-9-26-22(15-23)16-27(36-26)28(32)30-17-24-5-4-14-35-24/h6-9,15-16,24,33H,4-5,10-14,17-18H2,1-3H3,(H,30,32)/t24-/m0/s1.
What are the key properties of 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26276829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).