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

C26H24Cl2N4O3 — CID 162751215

IUPAC3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1C[C@@H](c2ccccc2)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C26H24Cl2N4O3/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/h1-7,9-10,13,16,18-19H,8,11-12,14-15H2,(H,33,34)/t18-,19+/m1/s1
InChIKeyFWOQPWZMZWZUFX-MOPGFXCFSA-N
MW511.41 g/mol
LogP5.58
Rot. Bonds8

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

3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 162751215) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID162751215
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC Name3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1C[C@@H](c2ccccc2)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C26H24Cl2N4O3/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/h1-7,9-10,13,16,18-19H,8,11-12,14-15H2,(H,33,34)/t18-,19+/m1/s1
InChIKeyFWOQPWZMZWZUFX-MOPGFXCFSA-N
XLogP5.58
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid (CID 162751215) is 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid is O=C(O)CCOC[C@@H]1C[C@@H](c2ccccc2)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is FWOQPWZMZWZUFX-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/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/h1-7,9-10,13,16,18-19H,8,11-12,14-15H2,(H,33,34)/t18-,19+/m1/s1.
What are the key properties of 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 511.41 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162751215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).