5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide

C25H31N5O3 — CID 24874775

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESC[C@@H]1CC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)C[C@H](C)O1
InChIInChI=1S/C25H31N5O3/c1-15-11-25(32,12-16(2)33-15)20-6-5-19(29-23(31)22-27-14-18(13-26)28-22)21(30-20)17-7-9-24(3,4)10-8-17/h5-7,14-16,32H,8-12H2,1-4H3,(H,27,28)(H,29,31)/t15-,16+,25?
InChIKeyWIYHPJAGCZJKOL-STPAVAKGSA-N
MW449.56 g/mol
LogP4.30
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 24874775) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID24874775
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESC[C@@H]1CC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)C[C@H](C)O1
InChIInChI=1S/C25H31N5O3/c1-15-11-25(32,12-16(2)33-15)20-6-5-19(29-23(31)22-27-14-18(13-26)28-22)21(30-20)17-7-9-24(3,4)10-8-17/h5-7,14-16,32H,8-12H2,1-4H3,(H,27,28)(H,29,31)/t15-,16+,25?
InChIKeyWIYHPJAGCZJKOL-STPAVAKGSA-N
XLogP4.30
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 24874775) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is C[C@@H]1CC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)C[C@H](C)O1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is WIYHPJAGCZJKOL-STPAVAKGSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-15-11-25(32,12-16(2)33-15)20-6-5-19(29-23(31)22-27-14-18(13-26)28-22)21(30-20)17-7-9-24(3,4)10-8-17/h5-7,14-16,32H,8-12H2,1-4H3,(H,27,28)(H,29,31)/t15-,16+,25?.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).