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

C25H31N5O2 — CID 130349134

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CCOC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H31N5O2/c1-24(2)10-7-16(8-11-24)21-20(30-23(31)22-27-15-18(14-26)28-22)6-5-19(29-21)17-9-12-32-25(3,4)13-17/h5-7,15,17H,8-13H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyMVNHWWQBPSUUFO-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.19
Rot. Bonds4

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 130349134) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID130349134
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CCOC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H31N5O2/c1-24(2)10-7-16(8-11-24)21-20(30-23(31)22-27-15-18(14-26)28-22)6-5-19(29-21)17-9-12-32-25(3,4)13-17/h5-7,15,17H,8-13H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyMVNHWWQBPSUUFO-UHFFFAOYSA-N
XLogP5.19
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
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)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 130349134) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-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-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3CCOC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is MVNHWWQBPSUUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-24(2)10-7-16(8-11-24)21-20(30-23(31)22-27-15-18(14-26)28-22)6-5-19(29-21)17-9-12-32-25(3,4)13-17/h5-7,15,17H,8-13H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 5.19, 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-(2,2-dimethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 130349134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).