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

C27H33N5O2 — CID 144570227

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 144570227) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
• PubChem CID: 144570227
• Molecular Formula: C27H33N5O2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
• SMILES: CC1(C)CC=C(c2nc(C3C[C@]4(C)CC[C@](C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/C27H33N5O2/c1-25(2)9-7-17(8-10-25)22-21(32-24(33)23-29-16-19(15-28)30-23)6-5-20(31-22)18-13-26(3)11-12-27(4,14-18)34-26/h5-7,16,18H,8-14H2,1-4H3,(H,29,30)(H,32,33)/t18?,26-,27+
• InChIKey: GISBGRUGWZZWPU-YZNDILABSA-N
• XLogP: 5.73
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?

The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 144570227) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3C[C@]4(C)CC[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)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?

The InChIKey is GISBGRUGWZZWPU-YZNDILABSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-25(2)9-7-17(8-10-25)22-21(32-24(33)23-29-16-19(15-28)30-23)6-5-20(31-22)18-13-26(3)11-12-27(4,14-18)34-26/h5-7,16,18H,8-14H2,1-4H3,(H,29,30)(H,32,33)/t18?,26-,27+.

What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 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)-6-[(1R,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 144570227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).