methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate

C21H22Cl2N4O4 — CID 162750347

IUPACmethyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
SMILESCOC(=O)CCOC[C@@H]1CN(c2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2)CCO1
InChIInChI=1S/C21H22Cl2N4O4/c1-29-19(28)4-6-30-12-14-11-27(5-7-31-14)18-8-16(13-9-24-25-10-13)15-2-3-17(22)20(23)21(15)26-18/h2-3,8-10,14H,4-7,11-12H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyVKGZDBROIAVTFV-AWEZNQCLSA-N
MW465.34 g/mol
LogP3.72
Rot. Bonds7

About methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate

methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate (PubChem CID 162750347) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
PubChem CID162750347
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC Namemethyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
SMILESCOC(=O)CCOC[C@@H]1CN(c2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2)CCO1
InChIInChI=1S/C21H22Cl2N4O4/c1-29-19(28)4-6-30-12-14-11-27(5-7-31-14)18-8-16(13-9-24-25-10-13)15-2-3-17(22)20(23)21(15)26-18/h2-3,8-10,14H,4-7,11-12H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyVKGZDBROIAVTFV-AWEZNQCLSA-N
XLogP3.72
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline
CID 162750879
methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate
CID 167396110
(2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167396137
7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone
CID 162750984
(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
CID 167396117
methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162750744
2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
CID 162750466
8-methoxy-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline
CID 162750448
methyl 2-(4-pyridin-2-ylmorpholin-2-yl)acetate
CID 71977884
methyl 2-(4-quinolin-2-ylmorpholin-2-yl)acetate
CID 79764299
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 167396210
3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid
CID 162749956

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate?
The IUPAC name of methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate (CID 162750347) is methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate?
The canonical SMILES for methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate is COC(=O)CCOC[C@@H]1CN(c2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2)CCO1.
What is the InChIKey of methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate?
The InChIKey is VKGZDBROIAVTFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-29-19(28)4-6-30-12-14-11-27(5-7-31-14)18-8-16(13-9-24-25-10-13)15-2-3-17(22)20(23)21(15)26-18/h2-3,8-10,14H,4-7,11-12H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate?
methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate has a molecular weight of 465.34 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate is sourced from PubChem (CID 162750347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).