3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide

C31H30Cl2N4O3 — CID 71679934

About 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide

3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 71679934) has the molecular formula C31H30Cl2N4O3 and a molecular weight of 577.51 g/mol. Its IUPAC name is 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
• PubChem CID: 71679934
• Molecular Formula: C31H30Cl2N4O3
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.17
• IUPAC Name: 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
• SMILES: COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C31H30Cl2N4O3/c1-17(2)36-28-26(34-29(36)23-15-20(30(38)35(4)5)10-14-25(23)40-6)31(39)37(24-16-22(33)11-7-18(24)3)27(28)19-8-12-21(32)13-9-19/h7-17,27H,1-6H3/t27-/m0/s1
• InChIKey: IFVDWMMHXKFNKA-MHZLTWQESA-N
• XLogP: 7.21
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide (CID 71679934) is 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O.

What is the InChIKey of 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?

The InChIKey is IFVDWMMHXKFNKA-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30Cl2N4O3/c1-17(2)36-28-26(34-29(36)23-15-20(30(38)35(4)5)10-14-25(23)40-6)31(39)37(24-16-22(33)11-7-18(24)3)27(28)19-8-12-21(32)13-9-19/h7-17,27H,1-6H3/t27-/m0/s1.

What are the key properties of 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?

3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 577.51 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 71679934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).