acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol

C27H37NO5 — CID 142057791

IUPACacetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol
SMILESC#C.CCNC(=O)c1cc([C@H]2C[C@@H](C)C[C@@H](C)O2)cc(Cc2ccc(OC)cc2)c1O.CO
InChIInChI=1S/C24H31NO4.C2H2.CH4O/c1-5-25-24(27)21-14-18(22-11-15(2)10-16(3)29-22)13-19(23(21)26)12-17-6-8-20(28-4)9-7-17;2*1-2/h6-9,13-16,22,26H,5,10-12H2,1-4H3,(H,25,27);1-2H;2H,1H3/t15-,16+,22+;;/m0../s1
InChIKeyMXEKYEYGOZROJK-ZVJGRHTRSA-N
MW455.60 g/mol
LogP4.48
Rot. Bonds6

About acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol

acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol (PubChem CID 142057791) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol.

Molecular Properties

Compound Nameacetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol
PubChem CID142057791
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Nameacetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol
SMILESC#C.CCNC(=O)c1cc([C@H]2C[C@@H](C)C[C@@H](C)O2)cc(Cc2ccc(OC)cc2)c1O.CO
InChIInChI=1S/C24H31NO4.C2H2.CH4O/c1-5-25-24(27)21-14-18(22-11-15(2)10-16(3)29-22)13-19(23(21)26)12-17-6-8-20(28-4)9-7-17;2*1-2/h6-9,13-16,22,26H,5,10-12H2,1-4H3,(H,25,27);1-2H;2H,1H3/t15-,16+,22+;;/m0../s1
InChIKeyMXEKYEYGOZROJK-ZVJGRHTRSA-N
XLogP4.48
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol?
The IUPAC name of acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol (CID 142057791) is acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol.
What is the SMILES notation for acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol?
The canonical SMILES for acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol is C#C.CCNC(=O)c1cc([C@H]2C[C@@H](C)C[C@@H](C)O2)cc(Cc2ccc(OC)cc2)c1O.CO.
What is the InChIKey of acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol?
The InChIKey is MXEKYEYGOZROJK-ZVJGRHTRSA-N. The full InChI is InChI=1S/C24H31NO4.C2H2.CH4O/c1-5-25-24(27)21-14-18(22-11-15(2)10-16(3)29-22)13-19(23(21)26)12-17-6-8-20(28-4)9-7-17;2*1-2/h6-9,13-16,22,26H,5,10-12H2,1-4H3,(H,25,27);1-2H;2H,1H3/t15-,16+,22+;;/m0../s1.
What are the key properties of acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol?
acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol has a molecular weight of 455.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]-N-ethyl-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzamide;methanol is sourced from PubChem (CID 142057791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).