4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide

C29H37N5O3 — CID 24874732

About 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide

4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide (PubChem CID 24874732) has the molecular formula C29H37N5O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide
• PubChem CID: 24874732
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.29
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
• SMILES: CC1(CCC(=CC1)C2=C(C=CC(=C2)C3(CCOCC3)CN4CCOCC4)NC(=O)C5=NC=C(N5)C#N)C
• InChI: InChI=1S/C29H37N5O3/c1-28(2)7-5-21(6-8-28)24-17-22(3-4-25(24)33-27(35)26-31-19-23(18-30)32-26)29(9-13-36-14-10-29)20-34-11-15-37-16-12-34/h3-5,17,19H,6-16,20H2,1-2H3,(H,31,32)(H,33,35)
• InChIKey: ITHNVHCTYHJLOI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 103.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: 883

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide?

The IUPAC name of 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide (CID 24874732) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide?

The canonical SMILES for 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide is CC1(CCC(=CC1)C2=C(C=CC(=C2)C3(CCOCC3)CN4CCOCC4)NC(=O)C5=NC=C(N5)C#N)C.

What is the InChIKey of 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide?

The InChIKey is ITHNVHCTYHJLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-28(2)7-5-21(6-8-28)24-17-22(3-4-25(24)33-27(35)26-31-19-23(18-30)32-26)29(9-13-36-14-10-29)20-34-11-15-37-16-12-34/h3-5,17,19H,6-16,20H2,1-2H3,(H,31,32)(H,33,35).

What are the key properties of 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide?

4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide has a molecular weight of 503.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-morpholin-4-ylmethyl-tetrahydro-pyran-4-yl)-phenyl]-amide is sourced from PubChem (CID 24874732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).