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

C31H33ClN6O5 — CID 123962929

About 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrrol-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-(1H-pyrrol-3-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (PubChem CID 123962929) has the molecular formula C31H33ClN6O5 and a molecular weight of 605.10 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrrol-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-(1H-pyrrol-3-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• PubChem CID: 123962929
• Molecular Formula: C31H33ClN6O5
• Molecular Weight: 605.10 g/mol
• Exact Mass: 604.22
• IUPAC Name: 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrrol-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(c2cc[nH]c2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C31H33ClN6O5/c1-31(2,3)43-24-14-19(23(39)15-25(33)40)6-9-22(24)29-36-27(18-4-7-21(32)8-5-18)28(20-10-11-34-16-20)38(29)30(42)37-13-12-35-26(41)17-37/h4-11,14,16,27-28,34H,12-13,15,17H2,1-3H3,(H2,33,40)(H,35,41)
• InChIKey: XSDYPCJCYVQAGT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 150.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.10
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(1H-pyrrol-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-(1H-pyrrol-3-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (CID 123962929) is 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrrol-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-(1H-pyrrol-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-(1H-pyrrol-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(c2cc[nH]c2)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is XSDYPCJCYVQAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O5/c1-31(2,3)43-24-14-19(23(39)15-25(33)40)6-9-22(24)29-36-27(18-4-7-21(32)8-5-18)28(20-10-11-34-16-20)38(29)30(42)37-13-12-35-26(41)17-37/h4-11,14,16,27-28,34H,12-13,15,17H2,1-3H3,(H2,33,40)(H,35,41).

What are the key properties of 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrrol-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-(1H-pyrrol-3-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide has a molecular weight of 605.10 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrrol-3-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is sourced from PubChem (CID 123962929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).