dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate

C34H43N3O8 — CID 102259131

IUPACdimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)N(c3oc(NC4CCCCC4)c(C(=O)OC)c3C(=O)OC)C3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C34H43N3O8/c1-5-36(6-2)24-18-17-21-19-25(32(39)44-26(21)20-24)30(38)37(23-15-11-8-12-16-23)31-28(34(41)43-4)27(33(40)42-3)29(45-31)35-22-13-9-7-10-14-22/h17-20,22-23,35H,5-16H2,1-4H3
InChIKeySMOVQULIGJGILB-UHFFFAOYSA-N
MW621.73 g/mol
LogP6.53
Rot. Bonds10

About dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate

dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate (PubChem CID 102259131) has the molecular formula C34H43N3O8 and a molecular weight of 621.73 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate
PubChem CID102259131
Molecular FormulaC34H43N3O8
Molecular Weight621.73 g/mol
Exact Mass621.31
IUPAC Namedimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)N(c3oc(NC4CCCCC4)c(C(=O)OC)c3C(=O)OC)C3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C34H43N3O8/c1-5-36(6-2)24-18-17-21-19-25(32(39)44-26(21)20-24)30(38)37(23-15-11-8-12-16-23)31-28(34(41)43-4)27(33(40)42-3)29(45-31)35-22-13-9-7-10-14-22/h17-20,22-23,35H,5-16H2,1-4H3
InChIKeySMOVQULIGJGILB-UHFFFAOYSA-N
XLogP6.53
TPSA131.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]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

Related Compounds

N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 10025485
7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one
CID 139711899
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
N-[4-(cyclopentylsulfamoyl)phenyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 1152121
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide
CID 5288792
7-(diethylamino)-N-(2-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1152097
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate (CID 102259131) is dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate is CCN(CC)c1ccc2cc(C(=O)N(c3oc(NC4CCCCC4)c(C(=O)OC)c3C(=O)OC)C3CCCCC3)c(=O)oc2c1.
What is the InChIKey of dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate?
The InChIKey is SMOVQULIGJGILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O8/c1-5-36(6-2)24-18-17-21-19-25(32(39)44-26(21)20-24)30(38)37(23-15-11-8-12-16-23)31-28(34(41)43-4)27(33(40)42-3)29(45-31)35-22-13-9-7-10-14-22/h17-20,22-23,35H,5-16H2,1-4H3.
What are the key properties of dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate?
dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate has a molecular weight of 621.73 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylamino)-5-[cyclohexyl-[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]furan-3,4-dicarboxylate is sourced from PubChem (CID 102259131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).