2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid

C22H23Cl2N5O3 — CID 162750864

IUPAC2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)C[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1)C(=O)O
InChIInChI=1S/C22H23Cl2N5O3/c1-22(2,21(31)32)27-18(30)10-13-4-3-8-29(13)17-11-16(28-9-7-25-12-28)14-5-6-15(23)19(24)20(14)26-17/h5-7,9,11-13H,3-4,8,10H2,1-2H3,(H,27,30)(H,31,32)/t13-/m0/s1
InChIKeyFDUATSNWBBYOFY-ZDUSSCGKSA-N
MW476.36 g/mol
LogP4.07
Rot. Bonds6

About 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid

2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 162750864) has the molecular formula C22H23Cl2N5O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID162750864
Molecular FormulaC22H23Cl2N5O3
Molecular Weight476.36 g/mol
Exact Mass475.12
IUPAC Name2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)C[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1)C(=O)O
InChIInChI=1S/C22H23Cl2N5O3/c1-22(2,21(31)32)27-18(30)10-13-4-3-8-29(13)17-11-16(28-9-7-25-12-28)14-5-6-15(23)19(24)20(14)26-17/h5-7,9,11-13H,3-4,8,10H2,1-2H3,(H,27,30)(H,31,32)/t13-/m0/s1
InChIKeyFDUATSNWBBYOFY-ZDUSSCGKSA-N
XLogP4.07
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 162750903
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 167395997
methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate
CID 162751456
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750893
methyl (2R,3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750287
7,8-dichloro-2-[(2S)-2-(2-diethoxyphosphorylethoxymethyl)pyrrolidin-1-yl]-4-imidazol-1-ylquinoline
CID 167396123
methyl 2-[(2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-oxopyrrolidin-2-yl]acetate
CID 162750132
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
CID 174164773
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid (CID 162750864) is 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)C[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1)C(=O)O.
What is the InChIKey of 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is FDUATSNWBBYOFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3/c1-22(2,21(31)32)27-18(30)10-13-4-3-8-29(13)17-11-16(28-9-7-25-12-28)14-5-6-15(23)19(24)20(14)26-17/h5-7,9,11-13H,3-4,8,10H2,1-2H3,(H,27,30)(H,31,32)/t13-/m0/s1.
What are the key properties of 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid?
2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 476.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 162750864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).