N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide

C23H31NO4 — CID 169414908

IUPACN-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)NC(C)CCCC(C)(C)O
InChIInChI=1S/C23H31NO4/c1-16-15-19(13-12-18-10-6-5-7-11-18)28-22(26)20(16)21(25)24-17(2)9-8-14-23(3,4)27/h5-7,10-11,15,17,27H,8-9,12-14H2,1-4H3,(H,24,25)
InChIKeyHWMHCCBXLNYDJW-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.79
Rot. Bonds9

About N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide

N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide (PubChem CID 169414908) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide.

Molecular Properties

Compound NameN-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
PubChem CID169414908
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC NameN-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)NC(C)CCCC(C)(C)O
InChIInChI=1S/C23H31NO4/c1-16-15-19(13-12-18-10-6-5-7-11-18)28-22(26)20(16)21(25)24-17(2)9-8-14-23(3,4)27/h5-7,10-11,15,17,27H,8-9,12-14H2,1-4H3,(H,24,25)
InChIKeyHWMHCCBXLNYDJW-UHFFFAOYSA-N
XLogP3.79
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(dimethylamino)propyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170509345
4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 169411131
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170508998
4-methyl-N-[2-(2-methylpropanoylamino)ethyl]-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170502781
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505989
N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250
N,4-dimethyl-2-oxo-6-(2-phenylethyl)-N-(1-pyridin-4-ylethyl)pyran-3-carboxamide
CID 170505081
N-(6-acetamido-3-pyridinyl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505852
2-amino-6-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 61112835
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 169413200
4-methyl-N-(1,2-oxazol-3-ylmethyl)-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170511383
N-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170508061

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The IUPAC name of N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide (CID 169414908) is N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide.
What is the SMILES notation for N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The canonical SMILES for N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)NC(C)CCCC(C)(C)O.
What is the InChIKey of N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The InChIKey is HWMHCCBXLNYDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-16-15-19(13-12-18-10-6-5-7-11-18)28-22(26)20(16)21(25)24-17(2)9-8-14-23(3,4)27/h5-7,10-11,15,17,27H,8-9,12-14H2,1-4H3,(H,24,25).
What are the key properties of N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide has a molecular weight of 385.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide is sourced from PubChem (CID 169414908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).