1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate

C56H54N2O10 — CID 90733872

IUPAC1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate
SMILESCOC(=O)N1CCN(C(=O)Oc2ccc3c(c2)C2(CCc4ccc(C)cc42)CC3)CC1.COC(=O)c1ccc2cc(C(=O)Oc3cc4c(cc3C)OCC43COc4cc(C)c(C)cc43)ccc2c1
InChIInChI=1S/C31H26O6.C25H28N2O4/c1-17-9-24-27(10-18(17)2)35-15-31(24)16-36-28-11-19(3)26(14-25(28)31)37-30(33)23-8-6-20-12-22(29(32)34-4)7-5-21(20)13-23;1-17-3-4-18-7-9-25(21(18)15-17)10-8-19-5-6-20(16-22(19)25)31-24(29)27-13-11-26(12-14-27)23(28)30-2/h5-14H,15-16H2,1-4H3;3-6,15-16H,7-14H2,1-2H3
InChIKeyRAWDITUDBRPOBG-UHFFFAOYSA-N
MW915.05 g/mol
LogP9.90
Rot. Bonds4

About 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate

1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate (PubChem CID 90733872) has the molecular formula C56H54N2O10 and a molecular weight of 915.05 g/mol. Its IUPAC name is 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate
PubChem CID90733872
Molecular FormulaC56H54N2O10
Molecular Weight915.05 g/mol
Exact Mass914.38
IUPAC Name1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate
SMILESCOC(=O)N1CCN(C(=O)Oc2ccc3c(c2)C2(CCc4ccc(C)cc42)CC3)CC1.COC(=O)c1ccc2cc(C(=O)Oc3cc4c(cc3C)OCC43COc4cc(C)c(C)cc43)ccc2c1
InChIInChI=1S/C31H26O6.C25H28N2O4/c1-17-9-24-27(10-18(17)2)35-15-31(24)16-36-28-11-19(3)26(14-25(28)31)37-30(33)23-8-6-20-12-22(29(32)34-4)7-5-21(20)13-23;1-17-3-4-18-7-9-25(21(18)15-17)10-8-19-5-6-20(16-22(19)25)31-24(29)27-13-11-26(12-14-27)23(28)30-2/h5-14H,15-16H2,1-4H3;3-6,15-16H,7-14H2,1-2H3
InChIKeyRAWDITUDBRPOBG-UHFFFAOYSA-N
XLogP9.90
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.05
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate (CID 90733872) is 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate is COC(=O)N1CCN(C(=O)Oc2ccc3c(c2)C2(CCc4ccc(C)cc42)CC3)CC1.COC(=O)c1ccc2cc(C(=O)Oc3cc4c(cc3C)OCC43COc4cc(C)c(C)cc43)ccc2c1.
What is the InChIKey of 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate?
The InChIKey is RAWDITUDBRPOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O6.C25H28N2O4/c1-17-9-24-27(10-18(17)2)35-15-31(24)16-36-28-11-19(3)26(14-25(28)31)37-30(33)23-8-6-20-12-22(29(32)34-4)7-5-21(20)13-23;1-17-3-4-18-7-9-25(21(18)15-17)10-8-19-5-6-20(16-22(19)25)31-24(29)27-13-11-26(12-14-27)23(28)30-2/h5-14H,15-16H2,1-4H3;3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate?
1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate has a molecular weight of 915.05 g/mol, XLogP of 9.90, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) piperazine-1,4-dicarboxylate;6-O-methyl 2-O-(5,6,6'-trimethyl-3,3'-spirobi[2H-1-benzofuran]-5'-yl) naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 90733872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).