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

C26H30N4O3 — CID 58994975

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CC4CCC(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H30N4O3/c1-25(2)9-7-16(8-10-25)21-11-17(26(32)12-19-4-5-20(13-26)33-19)3-6-22(21)30-24(31)23-28-15-18(14-27)29-23/h3,6-7,11,15,19-20,32H,4-5,8-10,12-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQWLAUQWIAYSSQR-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.66
Rot. Bonds4

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994975) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-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-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994975
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CC4CCC(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H30N4O3/c1-25(2)9-7-16(8-10-25)21-11-17(26(32)12-19-4-5-20(13-26)33-19)3-6-22(21)30-24(31)23-28-15-18(14-27)29-23/h3,6-7,11,15,19-20,32H,4-5,8-10,12-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQWLAUQWIAYSSQR-UHFFFAOYSA-N
XLogP4.66
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.66
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-(3-hydroxy-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-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide (CID 58994975) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-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-(3-hydroxy-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-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CC4CCC(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-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is QWLAUQWIAYSSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-25(2)9-7-16(8-10-25)21-11-17(26(32)12-19-4-5-20(13-26)33-19)3-6-22(21)30-24(31)23-28-15-18(14-27)29-23/h3,6-7,11,15,19-20,32H,4-5,8-10,12-13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.66, 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-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).