5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide

C27H35N5O2 — CID 58994325

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)CN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O2/c1-26(2)9-7-19(8-10-26)22-15-20(27(3,4)18-32-11-13-34-14-12-32)5-6-23(22)31-25(33)24-29-17-21(16-28)30-24/h5-7,15,17H,8-14,18H2,1-4H3,(H,29,30)(H,31,33)
InChIKeyLLLBIEUKEVAJMI-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.74
Rot. Bonds6

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994325) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994325
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)CN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O2/c1-26(2)9-7-19(8-10-26)22-15-20(27(3,4)18-32-11-13-34-14-12-32)5-6-23(22)31-25(33)24-29-17-21(16-28)30-24/h5-7,15,17H,8-14,18H2,1-4H3,(H,29,30)(H,31,33)
InChIKeyLLLBIEUKEVAJMI-UHFFFAOYSA-N
XLogP4.74
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.74
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)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide (CID 58994325) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C(C)(C)CN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is LLLBIEUKEVAJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-26(2)9-7-19(8-10-26)22-15-20(27(3,4)18-32-11-13-34-14-12-32)5-6-23(22)31-25(33)24-29-17-21(16-28)30-24/h5-7,15,17H,8-14,18H2,1-4H3,(H,29,30)(H,31,33).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.74, 6 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)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).