bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate

C28H46N2O4 — CID 155075481

IUPACbis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate
SMILESCC(C)(OC(=O)C12CC3CC(C1)CC(C(=O)OC(C)(C)C1CCNCC1)(C3)C2)C1CCNCC1
InChIInChI=1S/C28H46N2O4/c1-25(2,21-5-9-29-10-6-21)33-23(31)27-14-19-13-20(15-27)17-28(16-19,18-27)24(32)34-26(3,4)22-7-11-30-12-8-22/h19-22,29-30H,5-18H2,1-4H3
InChIKeyMXHLAEOHBVDWQM-UHFFFAOYSA-N
MW474.69 g/mol
LogP4.22
Rot. Bonds6

About bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate

bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate (PubChem CID 155075481) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate
PubChem CID155075481
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Namebis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate
SMILESCC(C)(OC(=O)C12CC3CC(C1)CC(C(=O)OC(C)(C)C1CCNCC1)(C3)C2)C1CCNCC1
InChIInChI=1S/C28H46N2O4/c1-25(2,21-5-9-29-10-6-21)33-23(31)27-14-19-13-20(15-27)17-28(16-19,18-27)24(32)34-26(3,4)22-7-11-30-12-8-22/h19-22,29-30H,5-18H2,1-4H3
InChIKeyMXHLAEOHBVDWQM-UHFFFAOYSA-N
XLogP4.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate?
The IUPAC name of bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate (CID 155075481) is bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate?
The canonical SMILES for bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate is CC(C)(OC(=O)C12CC3CC(C1)CC(C(=O)OC(C)(C)C1CCNCC1)(C3)C2)C1CCNCC1.
What is the InChIKey of bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate?
The InChIKey is MXHLAEOHBVDWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O4/c1-25(2,21-5-9-29-10-6-21)33-23(31)27-14-19-13-20(15-27)17-28(16-19,18-27)24(32)34-26(3,4)22-7-11-30-12-8-22/h19-22,29-30H,5-18H2,1-4H3.
What are the key properties of bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate?
bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate has a molecular weight of 474.69 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate is sourced from PubChem (CID 155075481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).