(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid

C18H16Cl2N4O3 — CID 162750830

IUPAC(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C18H16Cl2N4O3/c1-9-7-24(16(17(9)25)18(26)27)13-6-12(23-5-4-21-8-23)10-2-3-11(19)14(20)15(10)22-13/h2-6,8-9,16-17,25H,7H2,1H3,(H,26,27)/t9-,16+,17+/m1/s1
InChIKeyMWILKMAVNCBXNF-RSKJOKDDSA-N
MW407.26 g/mol
LogP3.00
Rot. Bonds3

About (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid

(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 162750830) has the molecular formula C18H16Cl2N4O3 and a molecular weight of 407.26 g/mol. Its IUPAC name is (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
PubChem CID162750830
Molecular FormulaC18H16Cl2N4O3
Molecular Weight407.26 g/mol
Exact Mass406.06
IUPAC Name(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C18H16Cl2N4O3/c1-9-7-24(16(17(9)25)18(26)27)13-6-12(23-5-4-21-8-23)10-2-3-11(19)14(20)15(10)22-13/h2-6,8-9,16-17,25H,7H2,1H3,(H,26,27)/t9-,16+,17+/m1/s1
InChIKeyMWILKMAVNCBXNF-RSKJOKDDSA-N
XLogP3.00
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
(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
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
2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate
CID 162750527
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
4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 172749227
methyl 2-[(2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-oxopyrrolidin-2-yl]acetate
CID 162750132
7,8-dichloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-imidazol-1-ylquinoline
CID 174164707
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrole-2-carboxylic acid
CID 162751524

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid (CID 162750830) is (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid is C[C@@H]1CN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)[C@H](C(=O)O)[C@H]1O.
What is the InChIKey of (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is MWILKMAVNCBXNF-RSKJOKDDSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3/c1-9-7-24(16(17(9)25)18(26)27)13-6-12(23-5-4-21-8-23)10-2-3-11(19)14(20)15(10)22-13/h2-6,8-9,16-17,25H,7H2,1H3,(H,26,27)/t9-,16+,17+/m1/s1.
What are the key properties of (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 407.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162750830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).