dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate

C25H27NO7 — CID 139223854

IUPACdimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2coc3cc(C)c(C)cc3c2=O)c1C(=O)OC
InChIInChI=1S/C25H27NO7/c1-13-10-16-18(11-14(13)2)32-12-17(21(16)27)22-19(24(28)30-3)20(25(29)31-4)23(33-22)26-15-8-6-5-7-9-15/h10-12,15,26H,5-9H2,1-4H3
InChIKeyNYTUXFONFTVHLU-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.99
Rot. Bonds5

About dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate

dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate (PubChem CID 139223854) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate
PubChem CID139223854
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Namedimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2coc3cc(C)c(C)cc3c2=O)c1C(=O)OC
InChIInChI=1S/C25H27NO7/c1-13-10-16-18(11-14(13)2)32-12-17(21(16)27)22-19(24(28)30-3)20(25(29)31-4)23(33-22)26-15-8-6-5-7-9-15/h10-12,15,26H,5-9H2,1-4H3
InChIKeyNYTUXFONFTVHLU-UHFFFAOYSA-N
XLogP4.99
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate (CID 139223854) is dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate is COC(=O)c1c(NC2CCCCC2)oc(-c2coc3cc(C)c(C)cc3c2=O)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate?
The InChIKey is NYTUXFONFTVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-13-10-16-18(11-14(13)2)32-12-17(21(16)27)22-19(24(28)30-3)20(25(29)31-4)23(33-22)26-15-8-6-5-7-9-15/h10-12,15,26H,5-9H2,1-4H3.
What are the key properties of dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate?
dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate has a molecular weight of 453.49 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylamino)-5-(6,7-dimethyl-4-oxochromen-3-yl)furan-3,4-dicarboxylate is sourced from PubChem (CID 139223854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).