N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide

C28H29Cl3N6O3 — CID 10282278

About N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide (PubChem CID 10282278) has the molecular formula C28H29Cl3N6O3 and a molecular weight of 603.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
• PubChem CID: 10282278
• Molecular Formula: C28H29Cl3N6O3
• Molecular Weight: 603.94 g/mol
• Exact Mass: 602.14
• IUPAC Name: N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
• SMILES: Cn1nc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(CCCn3cnc(Cl)c3Cl)c21
• InChI: InChI=1S/C28H29Cl3N6O3/c1-35-24-20(3-2-8-37-17-33-26(30)27(37)31)13-19(16-36-9-11-40-12-10-36)14-22(24)25(38)23(34-35)28(39)32-15-18-4-6-21(29)7-5-18/h4-7,13-14,17H,2-3,8-12,15-16H2,1H3,(H,32,39)
• InChIKey: ZBOAFXQQXAADNF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.94
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide (CID 10282278) is N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide is Cn1nc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(CCCn3cnc(Cl)c3Cl)c21.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide?

The InChIKey is ZBOAFXQQXAADNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N6O3/c1-35-24-20(3-2-8-37-17-33-26(30)27(37)31)13-19(16-36-9-11-40-12-10-36)14-22(24)25(38)23(34-35)28(39)32-15-18-4-6-21(29)7-5-18/h4-7,13-14,17H,2-3,8-12,15-16H2,1H3,(H,32,39).

What are the key properties of N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide?

N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide has a molecular weight of 603.94 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 10282278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).