2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid

C20H22N4O3 — CID 162751244

IUPAC2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccc2c(-n3ccnc3)cc(N3CCC[C@H]3C(O)C(=O)O)nc2c1C
InChIInChI=1S/C20H22N4O3/c1-12-5-6-14-16(23-9-7-21-11-23)10-17(22-18(14)13(12)2)24-8-3-4-15(24)19(25)20(26)27/h5-7,9-11,15,19,25H,3-4,8H2,1-2H3,(H,26,27)/t15-,19?/m0/s1
InChIKeyKJHFMPFWUXNWCF-FUKCDUGKSA-N
MW366.42 g/mol
LogP2.45
Rot. Bonds4

About 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid

2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid (PubChem CID 162751244) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid
PubChem CID162751244
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccc2c(-n3ccnc3)cc(N3CCC[C@H]3C(O)C(=O)O)nc2c1C
InChIInChI=1S/C20H22N4O3/c1-12-5-6-14-16(23-9-7-21-11-23)10-17(22-18(14)13(12)2)24-8-3-4-15(24)19(25)20(26)27/h5-7,9-11,15,19,25H,3-4,8H2,1-2H3,(H,26,27)/t15-,19?/m0/s1
InChIKeyKJHFMPFWUXNWCF-FUKCDUGKSA-N
XLogP2.45
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 162750753
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 162750903
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 167395997
2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
CID 162750864
(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid
CID 162751491
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
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate
CID 162751456
methyl 2-[(2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-oxopyrrolidin-2-yl]acetate
CID 162750132

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid (CID 162751244) is 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid is Cc1ccc2c(-n3ccnc3)cc(N3CCC[C@H]3C(O)C(=O)O)nc2c1C.
What is the InChIKey of 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid?
The InChIKey is KJHFMPFWUXNWCF-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12-5-6-14-16(23-9-7-21-11-23)10-17(22-18(14)13(12)2)24-8-3-4-15(24)19(25)20(26)27/h5-7,9-11,15,19,25H,3-4,8H2,1-2H3,(H,26,27)/t15-,19?/m0/s1.
What are the key properties of 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid?
2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 162751244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).