dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate

C23H23ClN2O5 — CID 102433074

IUPACdimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2cc3ccccc3nc2Cl)c1C(=O)OC
InChIInChI=1S/C23H23ClN2O5/c1-29-22(27)17-18(23(28)30-2)21(25-14-9-4-3-5-10-14)31-19(17)15-12-13-8-6-7-11-16(13)26-20(15)24/h6-8,11-12,14,25H,3-5,9-10H2,1-2H3
InChIKeyFWQMIJBNRPUNLQ-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.47
Rot. Bonds5

About dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate

dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate (PubChem CID 102433074) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
PubChem CID102433074
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Namedimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2cc3ccccc3nc2Cl)c1C(=O)OC
InChIInChI=1S/C23H23ClN2O5/c1-29-22(27)17-18(23(28)30-2)21(25-14-9-4-3-5-10-14)31-19(17)15-12-13-8-6-7-11-16(13)26-20(15)24/h6-8,11-12,14,25H,3-5,9-10H2,1-2H3
InChIKeyFWQMIJBNRPUNLQ-UHFFFAOYSA-N
XLogP5.47
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-(4-chlorophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
CID 15506557
dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate
CID 139223854
dimethyl 2-(cyclohexylamino)-5-nonylfuran-3,4-dicarboxylate
CID 11223520
ethyl 4-chloro-2-(cyclopentylamino)quinoline-3-carboxylate
CID 141107459
cyclopentyl quinoline-3-carboxylate
CID 91372569
2-chloro-3-cyclohexylquinoline
CID 14001235
methyl 3-(3-chlorophenyl)-5-(cyclopropylamino)-1,2-oxazole-4-carboxylate
CID 53008889
N-cycloheptylcinnoline-3-carboxamide
CID 110705102
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 3-chloro-2-(cyclohexylamino)benzoate
CID 643290
ethyl 4-(4-chlorophenyl)-2-(cyclohexylamino)-6-phenylpyridine-3-carboxylate
CID 53359332
N-cyclopentyl-2-(3-methylquinolin-2-yl)sulfanylacetamide
CID 860331

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate (CID 102433074) is dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate is COC(=O)c1c(NC2CCCCC2)oc(-c2cc3ccccc3nc2Cl)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate?
The InChIKey is FWQMIJBNRPUNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-29-22(27)17-18(23(28)30-2)21(25-14-9-4-3-5-10-14)31-19(17)15-12-13-8-6-7-11-16(13)26-20(15)24/h6-8,11-12,14,25H,3-5,9-10H2,1-2H3.
What are the key properties of dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate?
dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate has a molecular weight of 442.90 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-chloroquinolin-3-yl)-5-(cyclohexylamino)furan-3,4-dicarboxylate is sourced from PubChem (CID 102433074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).