3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide

C32H33ClN6O5 — CID 123801269

About 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide

3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (PubChem CID 123801269) has the molecular formula C32H33ClN6O5 and a molecular weight of 617.11 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• PubChem CID: 123801269
• Molecular Formula: C32H33ClN6O5
• Molecular Weight: 617.11 g/mol
• Exact Mass: 616.22
• IUPAC Name: 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=NC(c2ccc(Cl)cc2)C(c2cccnc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C32H33ClN6O5/c1-32(2,3)44-25-15-20(24(40)16-26(34)41)8-11-23(25)30-37-28(19-6-9-22(33)10-7-19)29(21-5-4-12-35-17-21)39(30)31(43)38-14-13-36-27(42)18-38/h4-12,15,17,28-29H,13-14,16,18H2,1-3H3,(H2,34,41)(H,36,42)
• InChIKey: JOXAOXYALRZLAJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 147.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.11
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The IUPAC name of 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (CID 123801269) is 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=NC(c2ccc(Cl)cc2)C(c2cccnc2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The InChIKey is JOXAOXYALRZLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O5/c1-32(2,3)44-25-15-20(24(40)16-26(34)41)8-11-23(25)30-37-28(19-6-9-22(33)10-7-19)29(21-5-4-12-35-17-21)39(30)31(43)38-14-13-36-27(42)18-38/h4-12,15,17,28-29H,13-14,16,18H2,1-3H3,(H2,34,41)(H,36,42).

What are the key properties of 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide has a molecular weight of 617.11 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-pyridin-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is sourced from PubChem (CID 123801269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).