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

C23H27N5O3 — CID 24874774

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3(O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C23H27N5O3/c1-22(2)7-5-15(6-8-22)19-17(27-21(29)20-25-14-16(13-24)26-20)3-4-18(28-19)23(30)9-11-31-12-10-23/h3-5,14,30H,6-12H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyQMCWYDFHDJJLTK-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.52
Rot. Bonds4

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 24874774) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID24874774
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3(O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C23H27N5O3/c1-22(2)7-5-15(6-8-22)19-17(27-21(29)20-25-14-16(13-24)26-20)3-4-18(28-19)23(30)9-11-31-12-10-23/h3-5,14,30H,6-12H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyQMCWYDFHDJJLTK-UHFFFAOYSA-N
XLogP3.52
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 24874774) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3(O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is QMCWYDFHDJJLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-22(2)7-5-15(6-8-22)19-17(27-21(29)20-25-14-16(13-24)26-20)3-4-18(28-19)23(30)9-11-31-12-10-23/h3-5,14,30H,6-12H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.52, 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-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).