dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate

C32H44N2O6 — CID 69146038

IUPACdimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate
SMILESCOC(=O)C(CCC1(CCN2CCC(NC(=O)c3occc3-c3ccc(C)cc3)CC2)CCCCC1)C(=O)OC
InChIInChI=1S/C32H44N2O6/c1-23-7-9-24(10-8-23)26-14-22-40-28(26)29(35)33-25-12-19-34(20-13-25)21-18-32(15-5-4-6-16-32)17-11-27(30(36)38-2)31(37)39-3/h7-10,14,22,25,27H,4-6,11-13,15-21H2,1-3H3,(H,33,35)
InChIKeyCYFJDDDLAPAYJO-UHFFFAOYSA-N
MW552.71 g/mol
LogP5.53
Rot. Bonds11

About dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate

dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate (PubChem CID 69146038) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate
PubChem CID69146038
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Namedimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate
SMILESCOC(=O)C(CCC1(CCN2CCC(NC(=O)c3occc3-c3ccc(C)cc3)CC2)CCCCC1)C(=O)OC
InChIInChI=1S/C32H44N2O6/c1-23-7-9-24(10-8-23)26-14-22-40-28(26)29(35)33-25-12-19-34(20-13-25)21-18-32(15-5-4-6-16-32)17-11-27(30(36)38-2)31(37)39-3/h7-10,14,22,25,27H,4-6,11-13,15-21H2,1-3H3,(H,33,35)
InChIKeyCYFJDDDLAPAYJO-UHFFFAOYSA-N
XLogP5.53
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate (CID 69146038) is dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate is COC(=O)C(CCC1(CCN2CCC(NC(=O)c3occc3-c3ccc(C)cc3)CC2)CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate?
The InChIKey is CYFJDDDLAPAYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-23-7-9-24(10-8-23)26-14-22-40-28(26)29(35)33-25-12-19-34(20-13-25)21-18-32(15-5-4-6-16-32)17-11-27(30(36)38-2)31(37)39-3/h7-10,14,22,25,27H,4-6,11-13,15-21H2,1-3H3,(H,33,35).
What are the key properties of dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate?
dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate has a molecular weight of 552.71 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]propanedioate is sourced from PubChem (CID 69146038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).