methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate

C22H27Cl2N3O4 — CID 162750744

IUPACmethyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
SMILESCOC(=O)CCOC[C@@H]1CCCN1c1cc(N2CC[C@@H](O)C2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C22H27Cl2N3O4/c1-30-20(29)7-10-31-13-14-3-2-8-27(14)19-11-18(26-9-6-15(28)12-26)16-4-5-17(23)21(24)22(16)25-19/h4-5,11,14-15,28H,2-3,6-10,12-13H2,1H3/t14-,15+/m0/s1
InChIKeyDMDJEEYADPJVAB-LSDHHAIUSA-N
MW468.38 g/mol
LogP3.66
Rot. Bonds7

About methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate

methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (PubChem CID 162750744) has the molecular formula C22H27Cl2N3O4 and a molecular weight of 468.38 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
PubChem CID162750744
Molecular FormulaC22H27Cl2N3O4
Molecular Weight468.38 g/mol
Exact Mass467.14
IUPAC Namemethyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
SMILESCOC(=O)CCOC[C@@H]1CCCN1c1cc(N2CC[C@@H](O)C2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C22H27Cl2N3O4/c1-30-20(29)7-10-31-13-14-3-2-8-27(14)19-11-18(26-9-6-15(28)12-26)16-4-5-17(23)21(24)22(16)25-19/h4-5,11,14-15,28H,2-3,6-10,12-13H2,1H3/t14-,15+/m0/s1
InChIKeyDMDJEEYADPJVAB-LSDHHAIUSA-N
XLogP3.66
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate with MolForge

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Related Compounds

tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate
CID 169177507
tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162751128
7,8-dichloro-2-[(2S)-2-(2-diethoxyphosphorylethoxymethyl)pyrrolidin-1-yl]-4-imidazol-1-ylquinoline
CID 167396123
methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate
CID 162751456
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 167395997
methyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
CID 175441454
methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
CID 162750347
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 167396210
3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 174164762
2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
CID 162750864
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162751215
3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid
CID 169177421

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The IUPAC name of methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (CID 162750744) is methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The canonical SMILES for methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is COC(=O)CCOC[C@@H]1CCCN1c1cc(N2CC[C@@H](O)C2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The InChIKey is DMDJEEYADPJVAB-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H27Cl2N3O4/c1-30-20(29)7-10-31-13-14-3-2-8-27(14)19-11-18(26-9-6-15(28)12-26)16-4-5-17(23)21(24)22(16)25-19/h4-5,11,14-15,28H,2-3,6-10,12-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 468.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 162750744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).