2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole

C18H28N4O — CID 95894779

IUPAC2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole
SMILESCC(C)Cn1cncc1Cn1ccnc1[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C18H28N4O/c1-14(2)11-22-13-19-10-16(22)12-21-7-6-20-17(21)15-5-8-23-18(3,4)9-15/h6-7,10,13-15H,5,8-9,11-12H2,1-4H3/t15-/m0/s1
InChIKeyCLWIZTWRGZQTDS-HNNXBMFYSA-N
MW316.45 g/mol
LogP3.46
Rot. Bonds5

About 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole

2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole (PubChem CID 95894779) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole
PubChem CID95894779
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole
SMILESCC(C)Cn1cncc1Cn1ccnc1[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C18H28N4O/c1-14(2)11-22-13-19-10-16(22)12-21-7-6-20-17(21)15-5-8-23-18(3,4)9-15/h6-7,10,13-15H,5,8-9,11-12H2,1-4H3/t15-/m0/s1
InChIKeyCLWIZTWRGZQTDS-HNNXBMFYSA-N
XLogP3.46
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole?
The IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole (CID 95894779) is 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole.
What is the SMILES notation for 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole?
The canonical SMILES for 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole is CC(C)Cn1cncc1Cn1ccnc1[C@H]1CCOC(C)(C)C1.
What is the InChIKey of 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole?
The InChIKey is CLWIZTWRGZQTDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14(2)11-22-13-19-10-16(22)12-21-7-6-20-17(21)15-5-8-23-18(3,4)9-15/h6-7,10,13-15H,5,8-9,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole?
2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole has a molecular weight of 316.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole is sourced from PubChem (CID 95894779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).