2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one

C30H24Cl2N6O3 — CID 135155755

About 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one

2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one (PubChem CID 135155755) has the molecular formula C30H24Cl2N6O3 and a molecular weight of 587.47 g/mol. Its IUPAC name is 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one.

Molecular Properties

• Compound Name: 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one
• PubChem CID: 135155755
• Molecular Formula: C30H24Cl2N6O3
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.13
• IUPAC Name: 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one
• SMILES: COc1ccc(CN2C(=O)C(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)N=C2N)cc1C(=O)N1Cc2nccnc2C1
• InChI: InChI=1S/C30H24Cl2N6O3/c1-41-26-11-2-18(14-23(26)27(39)37-16-24-25(17-37)35-13-12-34-24)15-38-28(40)30(36-29(38)33,19-3-7-21(31)8-4-19)20-5-9-22(32)10-6-20/h2-14H,15-17H2,1H3,(H2,33,36)
• InChIKey: HLQSBYBFLHCQQX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 114.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one?

The IUPAC name of 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one (CID 135155755) is 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one.

What is the SMILES notation for 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one?

The canonical SMILES for 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one is COc1ccc(CN2C(=O)C(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)N=C2N)cc1C(=O)N1Cc2nccnc2C1.

What is the InChIKey of 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one?

The InChIKey is HLQSBYBFLHCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N6O3/c1-41-26-11-2-18(14-23(26)27(39)37-16-24-25(17-37)35-13-12-34-24)15-38-28(40)30(36-29(38)33,19-3-7-21(31)8-4-19)20-5-9-22(32)10-6-20/h2-14H,15-17H2,1H3,(H2,33,36).

What are the key properties of 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one?

2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one has a molecular weight of 587.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one is sourced from PubChem (CID 135155755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).