(1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate

C32H52N2O3 — CID 170679685

IUPAC(1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate
SMILESCN1C(C)(C)CC(CC/C(=C/c2ccc(CO)cc2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C32H52N2O3/c1-29(2)18-25(19-30(3,4)33(29)9)15-16-26(17-23-11-13-24(22-35)14-12-23)28(36)37-27-20-31(5,6)34(10)32(7,8)21-27/h11-14,17,25,27,35H,15-16,18-22H2,1-10H3/b26-17-
InChIKeyOODVSFRPSXHVJI-ONUIUJJFSA-N
MW512.78 g/mol
LogP6.44
Rot. Bonds7

About (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate

(1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate (PubChem CID 170679685) has the molecular formula C32H52N2O3 and a molecular weight of 512.78 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate.

Molecular Properties

Compound Name(1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate
PubChem CID170679685
Molecular FormulaC32H52N2O3
Molecular Weight512.78 g/mol
Exact Mass512.40
IUPAC Name(1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate
SMILESCN1C(C)(C)CC(CC/C(=C/c2ccc(CO)cc2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C32H52N2O3/c1-29(2)18-25(19-30(3,4)33(29)9)15-16-26(17-23-11-13-24(22-35)14-12-23)28(36)37-27-20-31(5,6)34(10)32(7,8)21-27/h11-14,17,25,27,35H,15-16,18-22H2,1-10H3/b26-17-
InChIKeyOODVSFRPSXHVJI-ONUIUJJFSA-N
XLogP6.44
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate?
The IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate (CID 170679685) is (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate.
What is the SMILES notation for (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate?
The canonical SMILES for (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate is CN1C(C)(C)CC(CC/C(=C/c2ccc(CO)cc2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate?
The InChIKey is OODVSFRPSXHVJI-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H52N2O3/c1-29(2)18-25(19-30(3,4)33(29)9)15-16-26(17-23-11-13-24(22-35)14-12-23)28(36)37-27-20-31(5,6)34(10)32(7,8)21-27/h11-14,17,25,27,35H,15-16,18-22H2,1-10H3/b26-17-.
What are the key properties of (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate?
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate has a molecular weight of 512.78 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,6,6-pentamethylpiperidin-4-yl) (2Z)-2-[[4-(hydroxymethyl)phenyl]methylidene]-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanoate is sourced from PubChem (CID 170679685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).