tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate

C25H30Cl2N4O3 — CID 162751128

About tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate

tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (PubChem CID 162751128) has the molecular formula C25H30Cl2N4O3 and a molecular weight of 505.45 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
• PubChem CID: 162751128
• Molecular Formula: C25H30Cl2N4O3
• Molecular Weight: 505.45 g/mol
• Exact Mass: 504.17
• IUPAC Name: tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
• SMILES: Cc1cn(-c2cc(N3CCC[C@H]3COCCC(=O)OC(C)(C)C)nc3c(Cl)c(Cl)ccc23)cn1
• InChI: InChI=1S/C25H30Cl2N4O3/c1-16-13-30(15-28-16)20-12-21(29-24-18(20)7-8-19(26)23(24)27)31-10-5-6-17(31)14-33-11-9-22(32)34-25(2,3)4/h7-8,12-13,15,17H,5-6,9-11,14H2,1-4H3/t17-/m0/s1
• InChIKey: KHBUPHILQUMNDW-KRWDZBQOSA-N
• XLogP: 5.75
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	5.75
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 tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?

The IUPAC name of tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (CID 162751128) is tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?

The canonical SMILES for tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is Cc1cn(-c2cc(N3CCC[C@H]3COCCC(=O)OC(C)(C)C)nc3c(Cl)c(Cl)ccc23)cn1.

What is the InChIKey of tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?

The InChIKey is KHBUPHILQUMNDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3/c1-16-13-30(15-28-16)20-12-21(29-24-18(20)7-8-19(26)23(24)27)31-10-5-6-17(31)14-33-11-9-22(32)34-25(2,3)4/h7-8,12-13,15,17H,5-6,9-11,14H2,1-4H3/t17-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?

tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 505.45 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 162751128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).