2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid

C19H17Cl2N5O3 — CID 162750903

About 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 162750903) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 162750903
• Molecular Formula: C19H17Cl2N5O3
• Molecular Weight: 434.28 g/mol
• Exact Mass: 433.07
• IUPAC Name: 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
• InChI: InChI=1S/C19H17Cl2N5O3/c20-12-4-3-11-14(25-7-5-22-10-25)8-15(24-18(11)17(12)21)26-6-1-2-13(26)19(29)23-9-16(27)28/h3-5,7-8,10,13H,1-2,6,9H2,(H,23,29)(H,27,28)/t13-/m0/s1
• InChIKey: WCLKQWVGQNUWSG-ZDUSSCGKSA-N
• XLogP: 2.90
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.28
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid (CID 162750903) is 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.

What is the InChIKey of 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is WCLKQWVGQNUWSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c20-12-4-3-11-14(25-7-5-22-10-25)8-15(24-18(11)17(12)21)26-6-1-2-13(26)19(29)23-9-16(27)28/h3-5,7-8,10,13H,1-2,6,9H2,(H,23,29)(H,27,28)/t13-/m0/s1.

What are the key properties of 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 434.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 162750903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).