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

C29H37N5O3 — CID 16755727

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H37N5O3/c1-28(2)9-5-20(6-10-28)24-17-21(3-4-25(24)33-27(35)26-31-19-22(18-30)32-26)29(36)11-7-23(8-12-29)34-13-15-37-16-14-34/h3-5,17,19,23,36H,6-16H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyCYBAEQNTNUTZOY-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.59
Rot. Bonds5

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 16755727) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID16755727
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H37N5O3/c1-28(2)9-5-20(6-10-28)24-17-21(3-4-25(24)33-27(35)26-31-19-22(18-30)32-26)29(36)11-7-23(8-12-29)34-13-15-37-16-14-34/h3-5,17,19,23,36H,6-16H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyCYBAEQNTNUTZOY-UHFFFAOYSA-N
XLogP4.59
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide (CID 16755727) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is CYBAEQNTNUTZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-28(2)9-5-20(6-10-28)24-17-21(3-4-25(24)33-27(35)26-31-19-22(18-30)32-26)29(36)11-7-23(8-12-29)34-13-15-37-16-14-34/h3-5,17,19,23,36H,6-16H2,1-2H3,(H,31,32)(H,33,35).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.59, 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)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 16755727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).