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

C27H35N5O3 — CID 86271698

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc([C@@H]3CC(C)(C)O[C@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O3/c1-25(2)10-8-17(9-11-25)22-21(32-24(34)23-29-15-19(14-28)30-23)7-6-20(31-22)18-12-26(3,4)35-27(5,13-18)16-33/h6-8,15,18,33H,9-13,16H2,1-5H3,(H,29,30)(H,32,34)/t18-,27+/m1/s1
InChIKeyYZMMABBFRTZKTK-CLYVBNDRSA-N
MW477.61 g/mol
LogP4.95
Rot. Bonds5

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 86271698) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID86271698
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc([C@@H]3CC(C)(C)O[C@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O3/c1-25(2)10-8-17(9-11-25)22-21(32-24(34)23-29-15-19(14-28)30-23)7-6-20(31-22)18-12-26(3,4)35-27(5,13-18)16-33/h6-8,15,18,33H,9-13,16H2,1-5H3,(H,29,30)(H,32,34)/t18-,27+/m1/s1
InChIKeyYZMMABBFRTZKTK-CLYVBNDRSA-N
XLogP4.95
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-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,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 86271698) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-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,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc([C@@H]3CC(C)(C)O[C@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is YZMMABBFRTZKTK-CLYVBNDRSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-25(2)10-8-17(9-11-25)22-21(32-24(34)23-29-15-19(14-28)30-23)7-6-20(31-22)18-12-26(3,4)35-27(5,13-18)16-33/h6-8,15,18,33H,9-13,16H2,1-5H3,(H,29,30)(H,32,34)/t18-,27+/m1/s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.95, 5 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,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 86271698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).