methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate

C21H23ClN4O4 — CID 134178913

IUPACmethyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H23ClN4O4/c1-21(2,3)30-20(28)24-10-18-25-17(19(27)29-4)12-26(18)11-13-5-6-16-14(7-13)8-15(22)9-23-16/h5-9,12H,10-11H2,1-4H3,(H,24,28)
InChIKeyQEXHOSHKEFXATN-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.94
Rot. Bonds5

About methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate

methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate (PubChem CID 134178913) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate
PubChem CID134178913
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H23ClN4O4/c1-21(2,3)30-20(28)24-10-18-25-17(19(27)29-4)12-26(18)11-13-5-6-16-14(7-13)8-15(22)9-23-16/h5-9,12H,10-11H2,1-4H3,(H,24,28)
InChIKeyQEXHOSHKEFXATN-UHFFFAOYSA-N
XLogP3.94
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate (CID 134178913) is methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate is COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate?
The InChIKey is QEXHOSHKEFXATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-21(2,3)30-20(28)24-10-18-25-17(19(27)29-4)12-26(18)11-13-5-6-16-14(7-13)8-15(22)9-23-16/h5-9,12H,10-11H2,1-4H3,(H,24,28).
What are the key properties of methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate?
methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 134178913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).