methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate

C23H27NO5 — CID 170504233

IUPACmethyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2c(C)cc(CCc3ccccc3)oc2=O)CC1
InChIInChI=1S/C23H27NO5/c1-15-14-19(13-8-16-6-4-3-5-7-16)29-23(27)20(15)21(25)24-18-11-9-17(10-12-18)22(26)28-2/h3-7,14,17-18H,8-13H2,1-2H3,(H,24,25)
InChIKeyQJWVMKWTVMCWMM-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 170504233) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID170504233
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2c(C)cc(CCc3ccccc3)oc2=O)CC1
InChIInChI=1S/C23H27NO5/c1-15-14-19(13-8-16-6-4-3-5-7-16)29-23(27)20(15)21(25)24-18-11-9-17(10-12-18)22(26)28-2/h3-7,14,17-18H,8-13H2,1-2H3,(H,24,25)
InChIKeyQJWVMKWTVMCWMM-UHFFFAOYSA-N
XLogP3.20
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170507657
4-methyl-2-oxo-N-(oxolan-2-ylmethyl)-6-(2-phenylethyl)pyran-3-carboxamide
CID 169412806
6-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(3S)-pyrrolidin-3-yl]pyran-3-carboxamide;hydrochloride
CID 171708901
N-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170508061
4-methyl-N-(2-morpholin-2-ylethyl)-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170511858
N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170510853
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505989
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 112690033
6-cyclobutyl-4-methyl-2-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyran-3-carboxamide
CID 170505914
4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 169411131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 170504233) is methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2c(C)cc(CCc3ccccc3)oc2=O)CC1.
What is the InChIKey of methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is QJWVMKWTVMCWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15-14-19(13-8-16-6-4-3-5-7-16)29-23(27)20(15)21(25)24-18-11-9-17(10-12-18)22(26)28-2/h3-7,14,17-18H,8-13H2,1-2H3,(H,24,25).
What are the key properties of methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 170504233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).