1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole

C23H38N2O4 — CID 164831401

IUPAC1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCN2C=CN(C)C2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H38N2O4/c1-16-6-7-19-17(2)21(26-13-5-10-25-12-11-24(4)15-25)27-20-14-22(3)9-8-18(16)23(19,20)29-28-22/h11-12,16-21H,5-10,13-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22?,23-/m1/s1
InChIKeyNECLRKAJZLKQGN-JWJYSNQSSA-N
MW406.57 g/mol
LogP3.74
Rot. Bonds5

About 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole

1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole (PubChem CID 164831401) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole
PubChem CID164831401
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCN2C=CN(C)C2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H38N2O4/c1-16-6-7-19-17(2)21(26-13-5-10-25-12-11-24(4)15-25)27-20-14-22(3)9-8-18(16)23(19,20)29-28-22/h11-12,16-21H,5-10,13-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22?,23-/m1/s1
InChIKeyNECLRKAJZLKQGN-JWJYSNQSSA-N
XLogP3.74
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole 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 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole?
The IUPAC name of 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole (CID 164831401) is 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole?
The canonical SMILES for 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole is C[C@H]1[C@@H](OCCCN2C=CN(C)C2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole?
The InChIKey is NECLRKAJZLKQGN-JWJYSNQSSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-16-6-7-19-17(2)21(26-13-5-10-25-12-11-24(4)15-25)27-20-14-22(3)9-8-18(16)23(19,20)29-28-22/h11-12,16-21H,5-10,13-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22?,23-/m1/s1.
What are the key properties of 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole?
1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole has a molecular weight of 406.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]-2H-imidazole is sourced from PubChem (CID 164831401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).