5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide

C27H35N5O3 — CID 143568095

IUPAC5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCCCOC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(CC)CC3)n2)CCOCC1
InChIInChI=1S/C27H35N5O3/c1-4-14-35-27(12-15-34-16-13-27)22-7-6-21(31-25(33)24-29-18-20(17-28)30-24)23(32-22)19-8-10-26(3,5-2)11-9-19/h6-8,18H,4-5,9-16H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyRFXMSEQBGKSXDF-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.34
Rot. Bonds8

About 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 143568095) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID143568095
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCCCOC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(CC)CC3)n2)CCOCC1
InChIInChI=1S/C27H35N5O3/c1-4-14-35-27(12-15-34-16-13-27)22-7-6-21(31-25(33)24-29-18-20(17-28)30-24)23(32-22)19-8-10-26(3,5-2)11-9-19/h6-8,18H,4-5,9-16H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyRFXMSEQBGKSXDF-UHFFFAOYSA-N
XLogP5.34
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 143568095) is 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is CCCOC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(CC)CC3)n2)CCOCC1.
What is the InChIKey of 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is RFXMSEQBGKSXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-4-14-35-27(12-15-34-16-13-27)22-7-6-21(31-25(33)24-29-18-20(17-28)30-24)23(32-22)19-8-10-26(3,5-2)11-9-19/h6-8,18H,4-5,9-16H2,1-3H3,(H,29,30)(H,31,33).
What are the key properties of 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4-ethyl-4-methylcyclohexen-1-yl)-6-(4-propoxyoxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 143568095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).