4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C33H32Cl2N4O4 — CID 71678430

About 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678430) has the molecular formula C33H32Cl2N4O4 and a molecular weight of 619.55 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 71678430
• Molecular Formula: C33H32Cl2N4O4
• Molecular Weight: 619.55 g/mol
• Exact Mass: 618.18
• IUPAC Name: 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: COc1ccc(C(=O)N2CC(O)C2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C33H32Cl2N4O4/c1-17(2)38-30-28(36-31(38)25-13-20(7-11-27(25)43-5)32(41)37-15-23(40)16-37)33(42)39(26-14-22(35)8-6-18(26)3)29(30)24-10-9-21(34)12-19(24)4/h6-14,17,23,29,40H,15-16H2,1-5H3
• InChIKey: HDXSASRATCKTIY-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.55
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678430) is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ccc(C(=O)N2CC(O)C2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O.

What is the InChIKey of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is HDXSASRATCKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N4O4/c1-17(2)38-30-28(36-31(38)25-13-20(7-11-27(25)43-5)32(41)37-15-23(40)16-37)33(42)39(26-14-22(35)8-6-18(26)3)29(30)24-10-9-21(34)12-19(24)4/h6-14,17,23,29,40H,15-16H2,1-5H3.

What are the key properties of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 619.55 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).