1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone

C28H39N3O2 — CID 148935807

IUPAC1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1
InChIInChI=1S/C28H39N3O2/c1-18-17-29-25(30-18)23(32)14-20-8-9-22(21-15-27(4,5)33-28(6,7)16-21)31-24(20)19-10-12-26(2,3)13-11-19/h8-10,17,21H,11-16H2,1-7H3,(H,29,30)/i10D,11D2,13D
InChIKeyPMXWHKBJJXRBJM-PIOQZCQLSA-N
MW453.66 g/mol
LogP6.58
Rot. Bonds5

About 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone

1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone (PubChem CID 148935807) has the molecular formula C28H39N3O2 and a molecular weight of 453.66 g/mol. Its IUPAC name is 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone
PubChem CID148935807
Molecular FormulaC28H39N3O2
Molecular Weight453.66 g/mol
Exact Mass453.33
IUPAC Name1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1
InChIInChI=1S/C28H39N3O2/c1-18-17-29-25(30-18)23(32)14-20-8-9-22(21-15-27(4,5)33-28(6,7)16-21)31-24(20)19-10-12-26(2,3)13-11-19/h8-10,17,21H,11-16H2,1-7H3,(H,29,30)/i10D,11D2,13D
InChIKeyPMXWHKBJJXRBJM-PIOQZCQLSA-N
XLogP6.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

Edicotinib
CID 25230468
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
CID 87331269
5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 42610735
Zze7Y6QA4R
CID 86271513
GD9M8H3V6H
CID 86271514
US10308636, Example 43-7
CID 118030505
(2R,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271606
(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271607
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271697
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271698
(2R,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 118670487
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 118670492

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone (CID 148935807) is 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone is [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.
What is the InChIKey of 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone?
The InChIKey is PMXWHKBJJXRBJM-PIOQZCQLSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-18-17-29-25(30-18)23(32)14-20-8-9-22(21-15-27(4,5)33-28(6,7)16-21)31-24(20)19-10-12-26(2,3)13-11-19/h8-10,17,21H,11-16H2,1-7H3,(H,29,30)/i10D,11D2,13D.
What are the key properties of 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone?
1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone has a molecular weight of 453.66 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-imidazol-2-yl)-2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 148935807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).