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

C26H30Cl2N4O5 — CID 175441454

IUPACmethyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C(COCCC(=O)OC(C)(C)C)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C26H30Cl2N4O5/c1-26(2,3)37-21(33)8-12-36-14-16-7-10-32(24(16)25(34)35-4)20-13-19(31-11-9-29-15-31)17-5-6-18(27)22(28)23(17)30-20/h5-6,9,11,13,15-16,24H,7-8,10,12,14H2,1-4H3/t16?,24-/m1/s1
InChIKeyJJAFFZDLAGLHNG-OODIQHKMSA-N
MW549.46 g/mol
LogP4.84
Rot. Bonds8

About 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

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 (PubChem CID 175441454) has the molecular formula C26H30Cl2N4O5 and a molecular weight of 549.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
PubChem CID175441454
Molecular FormulaC26H30Cl2N4O5
Molecular Weight549.46 g/mol
Exact Mass548.16
IUPAC Namemethyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C(COCCC(=O)OC(C)(C)C)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C26H30Cl2N4O5/c1-26(2,3)37-21(33)8-12-36-14-16-7-10-32(24(16)25(34)35-4)20-13-19(31-11-9-29-15-31)17-5-6-18(27)22(28)23(17)30-20/h5-6,9,11,13,15-16,24H,7-8,10,12,14H2,1-4H3/t16?,24-/m1/s1
InChIKeyJJAFFZDLAGLHNG-OODIQHKMSA-N
XLogP4.84
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C(COCCC(=O)OC(C)(C)C)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 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?
The InChIKey is JJAFFZDLAGLHNG-OODIQHKMSA-N. The full InChI is InChI=1S/C26H30Cl2N4O5/c1-26(2,3)37-21(33)8-12-36-14-16-7-10-32(24(16)25(34)35-4)20-13-19(31-11-9-29-15-31)17-5-6-18(27)22(28)23(17)30-20/h5-6,9,11,13,15-16,24H,7-8,10,12,14H2,1-4H3/t16?,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.46 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175441454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).