5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide

C28H34N4O3 — CID 71017935

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESC[C@@H]1C2CC[C@@H](O2)[C@H](C)C1(O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C28H34N4O3/c1-16-23-7-8-24(35-23)17(2)28(16,34)19-5-6-22(32-26(33)25-30-15-20(14-29)31-25)21(13-19)18-9-11-27(3,4)12-10-18/h5-6,9,13,15-17,23-24,34H,7-8,10-12H2,1-4H3,(H,30,31)(H,32,33)/t16-,17+,23+,24?,28?/m0/s1
InChIKeyZVYSJHZJAAQVSG-GIFUIUCZSA-N
MW474.61 g/mol
LogP5.15
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 71017935) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID71017935
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESC[C@@H]1C2CC[C@@H](O2)[C@H](C)C1(O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C28H34N4O3/c1-16-23-7-8-24(35-23)17(2)28(16,34)19-5-6-22(32-26(33)25-30-15-20(14-29)31-25)21(13-19)18-9-11-27(3,4)12-10-18/h5-6,9,13,15-17,23-24,34H,7-8,10-12H2,1-4H3,(H,30,31)(H,32,33)/t16-,17+,23+,24?,28?/m0/s1
InChIKeyZVYSJHZJAAQVSG-GIFUIUCZSA-N
XLogP5.15
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide (CID 71017935) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide is C[C@@H]1C2CC[C@@H](O2)[C@H](C)C1(O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is ZVYSJHZJAAQVSG-GIFUIUCZSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-16-23-7-8-24(35-23)17(2)28(16,34)19-5-6-22(32-26(33)25-30-15-20(14-29)31-25)21(13-19)18-9-11-27(3,4)12-10-18/h5-6,9,13,15-17,23-24,34H,7-8,10-12H2,1-4H3,(H,30,31)(H,32,33)/t16-,17+,23+,24?,28?/m0/s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 71017935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).