N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

C23H30N2O3 — CID 124958697

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1
InChIInChI=1S/C23H30N2O3/c1-17(2)21(16-26)25-22(27)23(8-11-28-12-9-23)14-18-5-3-6-19(13-18)20-7-4-10-24-15-20/h3-7,10,13,15,17,21,26H,8-9,11-12,14,16H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyGIBGPFALCFNOLB-OAQYLSRUSA-N
MW382.50 g/mol
LogP3.22
Rot. Bonds7

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 124958697) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID124958697
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1
InChIInChI=1S/C23H30N2O3/c1-17(2)21(16-26)25-22(27)23(8-11-28-12-9-23)14-18-5-3-6-19(13-18)20-7-4-10-24-15-20/h3-7,10,13,15,17,21,26H,8-9,11-12,14,16H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyGIBGPFALCFNOLB-OAQYLSRUSA-N
XLogP3.22
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-methoxypropan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124952155
N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 125010649
N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112
N-(1-hydroxypropan-2-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082863
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083127
N-[(2R)-1-hydroxypropan-2-yl]-4-[[3-(4-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 124938713
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
N-(1-methylcyclobutyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082879
N-(2-hydroxyethyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082855
N-methyl-1-(3-methylbutanoyl)-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083907

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 124958697) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is CC(C)[C@@H](CO)NC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is GIBGPFALCFNOLB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17(2)21(16-26)25-22(27)23(8-11-28-12-9-23)14-18-5-3-6-19(13-18)20-7-4-10-24-15-20/h3-7,10,13,15,17,21,26H,8-9,11-12,14,16H2,1-2H3,(H,25,27)/t21-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 382.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 124958697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).