5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide

C28H32N4O5 — CID 68966823

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CC4(CO)C=CC(CO)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H32N4O5/c1-25(2)7-5-18(6-8-25)21-11-19(3-4-22(21)32-24(35)23-30-13-20(12-29)31-23)28(36)14-26(16-33)9-10-27(15-28,17-34)37-26/h3-5,9-11,13,33-34,36H,6-8,14-17H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyXZKAQASUSWAVOC-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.16
Rot. Bonds6

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 68966823) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID68966823
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CC4(CO)C=CC(CO)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H32N4O5/c1-25(2)7-5-18(6-8-25)21-11-19(3-4-22(21)32-24(35)23-30-13-20(12-29)31-23)28(36)14-26(16-33)9-10-27(15-28,17-34)37-26/h3-5,9-11,13,33-34,36H,6-8,14-17H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyXZKAQASUSWAVOC-UHFFFAOYSA-N
XLogP3.16
TPSA151.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide (CID 68966823) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CC4(CO)C=CC(CO)(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-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is XZKAQASUSWAVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-25(2)7-5-18(6-8-25)21-11-19(3-4-22(21)32-24(35)23-30-13-20(12-29)31-23)28(36)14-26(16-33)9-10-27(15-28,17-34)37-26/h3-5,9-11,13,33-34,36H,6-8,14-17H2,1-2H3,(H,30,31)(H,32,35).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 3.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 68966823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).