benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid

C37H24Cl2N8O4 — CID 158081731

IUPACbenzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid
SMILES[C-]#[N+]c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.[C-]#[N+]c1nc(C(=O)OCc2ccccc2)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C22H15ClN4O2.C15H9ClN4O2/c1-24-22-26-20(21(28)29-14-15-5-3-2-4-6-15)13-27(22)12-16-7-8-19-17(9-16)10-18(23)11-25-19;1-17-15-19-13(14(21)22)8-20(15)7-9-2-3-12-10(4-9)5-11(16)6-18-12/h2-11,13H,12,14H2;2-6,8H,7H2,(H,21,22)
InChIKeyFNAMXQGHUWIVQU-UHFFFAOYSA-N
MW715.56 g/mol
LogP8.42
Rot. Bonds8

About benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid

benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid (PubChem CID 158081731) has the molecular formula C37H24Cl2N8O4 and a molecular weight of 715.56 g/mol. Its IUPAC name is benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid.

Molecular Properties

Compound Namebenzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid
PubChem CID158081731
Molecular FormulaC37H24Cl2N8O4
Molecular Weight715.56 g/mol
Exact Mass714.13
IUPAC Namebenzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid
SMILES[C-]#[N+]c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.[C-]#[N+]c1nc(C(=O)OCc2ccccc2)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C22H15ClN4O2.C15H9ClN4O2/c1-24-22-26-20(21(28)29-14-15-5-3-2-4-6-15)13-27(22)12-16-7-8-19-17(9-16)10-18(23)11-25-19;1-17-15-19-13(14(21)22)8-20(15)7-9-2-3-12-10(4-9)5-11(16)6-18-12/h2-11,13H,12,14H2;2-6,8H,7H2,(H,21,22)
InChIKeyFNAMXQGHUWIVQU-UHFFFAOYSA-N
XLogP8.42
TPSA133.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.56
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid with MolForge

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Related Compounds

1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
CID 158099732
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide
CID 140929567
1-[(3-chloroquinolin-6-yl)methyl]-2-(hydroxymethyl)imidazole-4-carboxamide
CID 135354693
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158510264
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methanol
CID 145441066
1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide
CID 135354866
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid?
The IUPAC name of benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid (CID 158081731) is benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid.
What is the SMILES notation for benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid?
The canonical SMILES for benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid is [C-]#[N+]c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.[C-]#[N+]c1nc(C(=O)OCc2ccccc2)cn1Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid?
The InChIKey is FNAMXQGHUWIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2.C15H9ClN4O2/c1-24-22-26-20(21(28)29-14-15-5-3-2-4-6-15)13-27(22)12-16-7-8-19-17(9-16)10-18(23)11-25-19;1-17-15-19-13(14(21)22)8-20(15)7-9-2-3-12-10(4-9)5-11(16)6-18-12/h2-11,13H,12,14H2;2-6,8H,7H2,(H,21,22).
What are the key properties of benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid?
benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid has a molecular weight of 715.56 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid is sourced from PubChem (CID 158081731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).