2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid

C28H37N3O4 — CID 148545770

IUPAC2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1
InChIInChI=1S/C28H37N3O4/c1-17-16-29-24(30-17)22(32)13-19-7-8-21(31-23(19)18-9-11-26(2,3)12-10-18)20-14-27(4,5)35-28(6,15-20)25(33)34/h7-9,16,20H,10-15H2,1-6H3,(H,29,30)(H,33,34)/i9D,10D2,12D
InChIKeyMTBHCLMPVRTBMQ-OZNXSFNYSA-N
MW483.65 g/mol
LogP5.65
Rot. Bonds6

About 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid

2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid (PubChem CID 148545770) has the molecular formula C28H37N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid
PubChem CID148545770
Molecular FormulaC28H37N3O4
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1
InChIInChI=1S/C28H37N3O4/c1-17-16-29-24(30-17)22(32)13-19-7-8-21(31-23(19)18-9-11-26(2,3)12-10-18)20-14-27(4,5)35-28(6,15-20)25(33)34/h7-9,16,20H,10-15H2,1-6H3,(H,29,30)(H,33,34)/i9D,10D2,12D
InChIKeyMTBHCLMPVRTBMQ-OZNXSFNYSA-N
XLogP5.65
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid 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-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
CID 42610739
Zze7Y6QA4R
CID 86271513
GD9M8H3V6H
CID 86271514
(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
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 155922403
4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid
CID 166595596
N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68754996

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid?
The IUPAC name of 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid (CID 148545770) is 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid.
What is the SMILES notation for 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid?
The canonical SMILES for 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid is [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.
What is the InChIKey of 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid?
The InChIKey is MTBHCLMPVRTBMQ-OZNXSFNYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-17-16-29-24(30-17)22(32)13-19-7-8-21(31-23(19)18-9-11-26(2,3)12-10-18)20-14-27(4,5)35-28(6,15-20)25(33)34/h7-9,16,20H,10-15H2,1-6H3,(H,29,30)(H,33,34)/i9D,10D2,12D.
What are the key properties of 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid?
2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid has a molecular weight of 483.65 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-4-[5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid is sourced from PubChem (CID 148545770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).