2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide

C41H51Cl2N7O7 — CID 87965573

About 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide

2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide (PubChem CID 87965573) has the molecular formula C41H51Cl2N7O7 and a molecular weight of 824.81 g/mol. Its IUPAC name is 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide
• PubChem CID: 87965573
• Molecular Formula: C41H51Cl2N7O7
• Molecular Weight: 824.81 g/mol
• Exact Mass: 823.32
• IUPAC Name: 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide
• SMILES: Cc1cn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CC#N.O=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCO)c2=O)ccc1Cl
• InChI: InChI=1S/C21H25ClN4O3.C20H26ClN3O4/c1-14-13-26(21(29)25(14)11-10-23)16-8-9-18(22)17(12-16)20(28)24-19(27)15-6-4-2-3-5-7-15;21-17-8-7-15(24-10-9-23(11-12-25)20(24)28)13-16(17)19(27)22-18(26)14-5-3-1-2-4-6-14/h8-9,12-13,15,19,27H,2-7,11H2,1H3,(H,24,28);7-10,13-14,18,25-26H,1-6,11-12H2,(H,22,27)
• InChIKey: NOPKRKTXTWZXQE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 196.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.81
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide?

The IUPAC name of 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide (CID 87965573) is 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide.

What is the SMILES notation for 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide?

The canonical SMILES for 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide is Cc1cn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CC#N.O=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCO)c2=O)ccc1Cl.

What is the InChIKey of 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide?

The InChIKey is NOPKRKTXTWZXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3.C20H26ClN3O4/c1-14-13-26(21(29)25(14)11-10-23)16-8-9-18(22)17(12-16)20(28)24-19(27)15-6-4-2-3-5-7-15;21-17-8-7-15(24-10-9-23(11-12-25)20(24)28)13-16(17)19(27)22-18(26)14-5-3-1-2-4-6-14/h8-9,12-13,15,19,27H,2-7,11H2,1H3,(H,24,28);7-10,13-14,18,25-26H,1-6,11-12H2,(H,22,27).

What are the key properties of 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide?

2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide has a molecular weight of 824.81 g/mol, XLogP of 5.45, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide is sourced from PubChem (CID 87965573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).