benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate

C41H47N5O8 — CID 159511953

IUPACbenzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)CC(NC(=O)c2ccccn2)C1O.CC1CN(C(=O)OCc2ccccc2)CC(O)C1CC(=O)c1ccccn1
InChIInChI=1S/C21H24N2O4.C20H23N3O4/c1-15-12-23(21(26)27-14-16-7-3-2-4-8-16)13-20(25)17(15)11-19(24)18-9-5-6-10-22-18;1-14-11-23(20(26)27-13-15-7-3-2-4-8-15)12-17(18(14)24)22-19(25)16-9-5-6-10-21-16/h2-10,15,17,20,25H,11-14H2,1H3;2-10,14,17-18,24H,11-13H2,1H3,(H,22,25)
InChIKeyMASDVLQSDNHTDG-UHFFFAOYSA-N
MW737.85 g/mol
LogP4.75
Rot. Bonds9

About benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate

benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate (PubChem CID 159511953) has the molecular formula C41H47N5O8 and a molecular weight of 737.85 g/mol. Its IUPAC name is benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate
PubChem CID159511953
Molecular FormulaC41H47N5O8
Molecular Weight737.85 g/mol
Exact Mass737.34
IUPAC Namebenzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)CC(NC(=O)c2ccccn2)C1O.CC1CN(C(=O)OCc2ccccc2)CC(O)C1CC(=O)c1ccccn1
InChIInChI=1S/C21H24N2O4.C20H23N3O4/c1-15-12-23(21(26)27-14-16-7-3-2-4-8-16)13-20(25)17(15)11-19(24)18-9-5-6-10-22-18;1-14-11-23(20(26)27-13-15-7-3-2-4-8-15)12-17(18(14)24)22-19(25)16-9-5-6-10-21-16/h2-10,15,17,20,25H,11-14H2,1H3;2-10,14,17-18,24H,11-13H2,1H3,(H,22,25)
InChIKeyMASDVLQSDNHTDG-UHFFFAOYSA-N
XLogP4.75
TPSA171.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.85
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

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2-pyridylmethyl N-[(1S)-1-[[(1S,2R,3S,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate
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2-pyridylmethyl N-[(1S)-1-[[(1S,2S,3S,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate
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CID 44340513

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate (CID 159511953) is benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate is CC1CN(C(=O)OCc2ccccc2)CC(NC(=O)c2ccccn2)C1O.CC1CN(C(=O)OCc2ccccc2)CC(O)C1CC(=O)c1ccccn1.
What is the InChIKey of benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate?
The InChIKey is MASDVLQSDNHTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.C20H23N3O4/c1-15-12-23(21(26)27-14-16-7-3-2-4-8-16)13-20(25)17(15)11-19(24)18-9-5-6-10-22-18;1-14-11-23(20(26)27-13-15-7-3-2-4-8-15)12-17(18(14)24)22-19(25)16-9-5-6-10-21-16/h2-10,15,17,20,25H,11-14H2,1H3;2-10,14,17-18,24H,11-13H2,1H3,(H,22,25).
What are the key properties of benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate?
benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate has a molecular weight of 737.85 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 159511953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).