dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate

C37H46N2O7 — CID 69145925

IUPACdimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCC2(CCN3CCC(NC(=O)c4occc4-c4ccc(C)cc4)CC3)CCCCC2)cc(C(=O)OC)c1
InChIInChI=1S/C37H46N2O7/c1-26-7-9-27(10-8-26)32-13-21-46-33(32)34(40)38-30-11-18-39(19-12-30)20-16-37(14-5-4-6-15-37)17-22-45-31-24-28(35(41)43-2)23-29(25-31)36(42)44-3/h7-10,13,21,23-25,30H,4-6,11-12,14-20,22H2,1-3H3,(H,38,40)
InChIKeyUEUDPTNEKGLZDG-UHFFFAOYSA-N
MW630.78 g/mol
LogP6.83
Rot. Bonds12

About dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate (PubChem CID 69145925) has the molecular formula C37H46N2O7 and a molecular weight of 630.78 g/mol. Its IUPAC name is dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate
PubChem CID69145925
Molecular FormulaC37H46N2O7
Molecular Weight630.78 g/mol
Exact Mass630.33
IUPAC Namedimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCC2(CCN3CCC(NC(=O)c4occc4-c4ccc(C)cc4)CC3)CCCCC2)cc(C(=O)OC)c1
InChIInChI=1S/C37H46N2O7/c1-26-7-9-27(10-8-26)32-13-21-46-33(32)34(40)38-30-11-18-39(19-12-30)20-16-37(14-5-4-6-15-37)17-22-45-31-24-28(35(41)43-2)23-29(25-31)36(42)44-3/h7-10,13,21,23-25,30H,4-6,11-12,14-20,22H2,1-3H3,(H,38,40)
InChIKeyUEUDPTNEKGLZDG-UHFFFAOYSA-N
XLogP6.83
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate (CID 69145925) is dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCC2(CCN3CCC(NC(=O)c4occc4-c4ccc(C)cc4)CC3)CCCCC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate?
The InChIKey is UEUDPTNEKGLZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O7/c1-26-7-9-27(10-8-26)32-13-21-46-33(32)34(40)38-30-11-18-39(19-12-30)20-16-37(14-5-4-6-15-37)17-22-45-31-24-28(35(41)43-2)23-29(25-31)36(42)44-3/h7-10,13,21,23-25,30H,4-6,11-12,14-20,22H2,1-3H3,(H,38,40).
What are the key properties of dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 630.78 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 69145925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).