(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid

C18H16Cl2N4O2 — CID 162750282

IUPAC(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1
InChIInChI=1S/C18H16Cl2N4O2/c1-10-6-14(18(25)26)24(8-10)15-7-13(23-5-4-21-9-23)11-2-3-12(19)16(20)17(11)22-15/h2-5,7,9-10,14H,6,8H2,1H3,(H,25,26)/t10-,14+/m1/s1
InChIKeyUMYGAZZUCMJHFC-YGRLFVJLSA-N
MW391.26 g/mol
LogP4.03
Rot. Bonds3

About (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 162750282) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
PubChem CID162750282
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1
InChIInChI=1S/C18H16Cl2N4O2/c1-10-6-14(18(25)26)24(8-10)15-7-13(23-5-4-21-9-23)11-2-3-12(19)16(20)17(11)22-15/h2-5,7,9-10,14H,6,8H2,1H3,(H,25,26)/t10-,14+/m1/s1
InChIKeyUMYGAZZUCMJHFC-YGRLFVJLSA-N
XLogP4.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 167396210
(1S,3S,5S)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 167396008
(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid
CID 162751491
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 172749227
8-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 167396104
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,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 162750753
methyl (1R,3S,5R)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162751449

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid (CID 162750282) is (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid is C[C@@H]1C[C@@H](C(=O)O)N(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1.
What is the InChIKey of (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is UMYGAZZUCMJHFC-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-10-6-14(18(25)26)24(8-10)15-7-13(23-5-4-21-9-23)11-2-3-12(19)16(20)17(11)22-15/h2-5,7,9-10,14H,6,8H2,1H3,(H,25,26)/t10-,14+/m1/s1.
What are the key properties of (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 391.26 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162750282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).