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

C31H43N5O2 — CID 123182436

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCCC(C)CC1(C)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1
InChIInChI=1S/C31H43N5O2/c1-8-20(2)15-31(7)17-22(16-30(5,6)38-31)24-9-10-25(36-28(37)27-33-19-23(18-32)34-27)26(35-24)21-11-13-29(3,4)14-12-21/h9-11,19-20,22H,8,12-17H2,1-7H3,(H,33,34)(H,36,37)
InChIKeyUVUDMUYXSVNIBA-UHFFFAOYSA-N
MW517.72 g/mol
LogP7.39
Rot. Bonds7

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 123182436) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID123182436
Molecular FormulaC31H43N5O2
Molecular Weight517.72 g/mol
Exact Mass517.34
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCCC(C)CC1(C)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1
InChIInChI=1S/C31H43N5O2/c1-8-20(2)15-31(7)17-22(16-30(5,6)38-31)24-9-10-25(36-28(37)27-33-19-23(18-32)34-27)26(35-24)21-11-13-29(3,4)14-12-21/h9-11,19-20,22H,8,12-17H2,1-7H3,(H,33,34)(H,36,37)
InChIKeyUVUDMUYXSVNIBA-UHFFFAOYSA-N
XLogP7.39
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 123182436) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is CCC(C)CC1(C)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is UVUDMUYXSVNIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-8-20(2)15-31(7)17-22(16-30(5,6)38-31)24-9-10-25(36-28(37)27-33-19-23(18-32)34-27)26(35-24)21-11-13-29(3,4)14-12-21/h9-11,19-20,22H,8,12-17H2,1-7H3,(H,33,34)(H,36,37).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 517.72 g/mol, XLogP of 7.39, 7 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-[2,2,6-trimethyl-6-(2-methylbutyl)oxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 123182436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).