3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid

C26H30Cl2N4O3 — CID 174164762

About 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 174164762) has the molecular formula C26H30Cl2N4O3 and a molecular weight of 517.46 g/mol. Its IUPAC name is 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid
• PubChem CID: 174164762
• Molecular Formula: C26H30Cl2N4O3
• Molecular Weight: 517.46 g/mol
• Exact Mass: 516.17
• IUPAC Name: 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CCOC[C@@H]1CC(C2CCCCC2)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
• InChI: InChI=1S/C26H30Cl2N4O3/c27-21-7-6-20-22(31-10-9-29-16-31)13-23(30-26(20)25(21)28)32-14-18(17-4-2-1-3-5-17)12-19(32)15-35-11-8-24(33)34/h6-7,9-10,13,16-19H,1-5,8,11-12,14-15H2,(H,33,34)/t18?,19-/m0/s1
• InChIKey: HIXSREJOBWMZLH-GGYWPGCISA-N
• XLogP: 5.99
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid (CID 174164762) is 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid is O=C(O)CCOC[C@@H]1CC(C2CCCCC2)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.

What is the InChIKey of 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid?

The InChIKey is HIXSREJOBWMZLH-GGYWPGCISA-N. The full InChI is InChI=1S/C26H30Cl2N4O3/c27-21-7-6-20-22(31-10-9-29-16-31)13-23(30-26(20)25(21)28)32-14-18(17-4-2-1-3-5-17)12-19(32)15-35-11-8-24(33)34/h6-7,9-10,13,16-19H,1-5,8,11-12,14-15H2,(H,33,34)/t18?,19-/m0/s1.

What are the key properties of 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid?

3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 517.46 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 174164762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).