methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate

C18H16Cl2N4O3 — CID 167396110

IUPACmethyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C18H16Cl2N4O3/c1-27-18(26)14-4-10(25)8-24(14)15-5-12(9-6-21-22-7-9)11-2-3-13(19)16(20)17(11)23-15/h2-3,5-7,10,14,25H,4,8H2,1H3,(H,21,22)/t10-,14-/m0/s1
InChIKeyBIWSSEFGFTUWAD-HZMBPMFUSA-N
MW407.26 g/mol
LogP3.04
Rot. Bonds3

About methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 167396110) has the molecular formula C18H16Cl2N4O3 and a molecular weight of 407.26 g/mol. Its IUPAC name is methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID167396110
Molecular FormulaC18H16Cl2N4O3
Molecular Weight407.26 g/mol
Exact Mass406.06
IUPAC Namemethyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C18H16Cl2N4O3/c1-27-18(26)14-4-10(25)8-24(14)15-5-12(9-6-21-22-7-9)11-2-3-13(19)16(20)17(11)23-15/h2-3,5-7,10,14,25H,4,8H2,1H3,(H,21,22)/t10-,14-/m0/s1
InChIKeyBIWSSEFGFTUWAD-HZMBPMFUSA-N
XLogP3.04
TPSA91.34 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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167396137
(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
CID 167396117
methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
CID 162750347
7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone
CID 162750984
7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
CID 162751331
7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline
CID 162750879
(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 162751111
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid
CID 162751104
2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
CID 162750466
methyl (1R,3S,5R)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162751449
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate (CID 167396110) is methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BIWSSEFGFTUWAD-HZMBPMFUSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3/c1-27-18(26)14-4-10(25)8-24(14)15-5-12(9-6-21-22-7-9)11-2-3-13(19)16(20)17(11)23-15/h2-3,5-7,10,14,25H,4,8H2,1H3,(H,21,22)/t10-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 407.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 167396110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).