2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate

C24H26Cl2N4O4 — CID 162751437

About 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate

2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate (PubChem CID 162751437) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate
• PubChem CID: 162751437
• Molecular Formula: C24H26Cl2N4O4
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.13
• IUPAC Name: 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate
• SMILES: CC(C)COC(=O)CCOC[C@@H]1CCC(=O)N1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
• InChI: InChI=1S/C24H26Cl2N4O4/c1-15(2)12-34-22(32)7-10-33-13-16-3-6-21(31)30(16)20-11-19(29-9-8-27-14-29)17-4-5-18(25)23(26)24(17)28-20/h4-5,8-9,11,14-16H,3,6-7,10,12-13H2,1-2H3/t16-/m0/s1
• InChIKey: CWPIEQZMSUALKV-INIZCTEOSA-N
• XLogP: 4.83
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate?

The IUPAC name of 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate (CID 162751437) is 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate.

What is the SMILES notation for 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate?

The canonical SMILES for 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate is CC(C)COC(=O)CCOC[C@@H]1CCC(=O)N1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.

What is the InChIKey of 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate?

The InChIKey is CWPIEQZMSUALKV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-15(2)12-34-22(32)7-10-33-13-16-3-6-21(31)30(16)20-11-19(29-9-8-27-14-29)17-4-5-18(25)23(26)24(17)28-20/h4-5,8-9,11,14-16H,3,6-7,10,12-13H2,1-2H3/t16-/m0/s1.

What are the key properties of 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate?

2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 505.40 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 162751437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).