4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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

C57H75N7O8 — CID 157418451

IUPAC4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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
SMILESC.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].[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/C28H34N4O4.C28H37N3O4.CH4/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35;1-17-16-29-24(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;/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35);7-9,16,20H,10-15H2,1-6H3,(H,29,30)(H,33,34);1H4/i8D,9D2,10D;9D,10D2,12D;
InChIKeyBPCVHFHXLWSYRQ-SBNBDXKNSA-N
MW994.32 g/mol
LogP11.50
Rot. Bonds12

About 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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

4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 157418451) has the molecular formula C57H75N7O8 and a molecular weight of 994.32 g/mol. Its IUPAC name is 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 Name4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 CID157418451
Molecular FormulaC57H75N7O8
Molecular Weight994.32 g/mol
Exact Mass993.62
IUPAC Name4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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
SMILESC.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].[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/C28H34N4O4.C28H37N3O4.CH4/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35;1-17-16-29-24(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;/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35);7-9,16,20H,10-15H2,1-6H3,(H,29,30)(H,33,34);1H4/i8D,9D2,10D;9D,10D2,12D;
InChIKeyBPCVHFHXLWSYRQ-SBNBDXKNSA-N
XLogP11.50
TPSA234.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.32
LogP ≤ 511.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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

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Launch Full Analysis

Related Compounds

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
(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
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
4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271515
4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271516
n-butyl 4-(5-(4-cyano-1H-imidazole-2-carboxamido)-6-(4,4-dimethylcyclohex-1-en-1-yl)pyridin-2-yl)-2,6,6-tri methyltetrahydro-2H-pyran-2-carboxylate
CID 90457017
(2S,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 118670528
4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 123451333
(2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid
CID 129195996
(2R)-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 134257512

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 157418451) is 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 C.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].[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 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 BPCVHFHXLWSYRQ-SBNBDXKNSA-N. The full InChI is InChI=1S/C28H34N4O4.C28H37N3O4.CH4/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35;1-17-16-29-24(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;/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35);7-9,16,20H,10-15H2,1-6H3,(H,29,30)(H,33,34);1H4/i8D,9D2,10D;9D,10D2,12D;.
What are the key properties of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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?
4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 994.32 g/mol, XLogP of 11.50, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;methane;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 157418451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).