5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide

C28H34N4O3 — CID 130349321

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3C[C@]4(C)C[C@@H](O)[C@](C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H34N4O3/c1-26(2)9-7-17(8-10-26)21-11-18(19-12-27(3)14-23(33)28(4,13-19)35-27)5-6-22(21)32-25(34)24-30-16-20(15-29)31-24/h5-7,11,16,19,23,33H,8-10,12-14H2,1-4H3,(H,30,31)(H,32,34)/t19?,23-,27-,28+/m1/s1
InChIKeyXTUWPPPTQZSSCS-YJYDUXCUSA-N
MW474.61 g/mol
LogP5.30
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 130349321) 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-[(1R,5S,6R)-6-hydroxy-1,5-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-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID130349321
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3C[C@]4(C)C[C@@H](O)[C@](C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H34N4O3/c1-26(2)9-7-17(8-10-26)21-11-18(19-12-27(3)14-23(33)28(4,13-19)35-27)5-6-22(21)32-25(34)24-30-16-20(15-29)31-24/h5-7,11,16,19,23,33H,8-10,12-14H2,1-4H3,(H,30,31)(H,32,34)/t19?,23-,27-,28+/m1/s1
InChIKeyXTUWPPPTQZSSCS-YJYDUXCUSA-N
XLogP5.30
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 ≤ 55.30
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-[(1R,5S,6R)-6-hydroxy-1,5-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-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide (CID 130349321) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-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-[(1R,5S,6R)-6-hydroxy-1,5-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-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3C[C@]4(C)C[C@@H](O)[C@](C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is XTUWPPPTQZSSCS-YJYDUXCUSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-26(2)9-7-17(8-10-26)21-11-18(19-12-27(3)14-23(33)28(4,13-19)35-27)5-6-22(21)32-25(34)24-30-16-20(15-29)31-24/h5-7,11,16,19,23,33H,8-10,12-14H2,1-4H3,(H,30,31)(H,32,34)/t19?,23-,27-,28+/m1/s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S,6R)-6-hydroxy-1,5-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 5.30, 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-[(1R,5S,6R)-6-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 130349321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).