2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one

C28H45N3O2 — CID 46913724

IUPAC2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one
SMILESCC1CCN(Cc2cc(CN3CCC(C)CC3)c(O)c(=O)c(CN3CCC(C)CC3)c2)CC1
InChIInChI=1S/C28H45N3O2/c1-21-4-10-29(11-5-21)18-24-16-25(19-30-12-6-22(2)7-13-30)27(32)28(33)26(17-24)20-31-14-8-23(3)9-15-31/h16-17,21-23H,4-15,18-20H2,1-3H3,(H,32,33)
InChIKeyDGBHMSVQRBELHE-UHFFFAOYSA-N
MW455.69 g/mol
LogP4.45
Rot. Bonds6

About 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one

2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 46913724) has the molecular formula C28H45N3O2 and a molecular weight of 455.69 g/mol. Its IUPAC name is 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one
PubChem CID46913724
Molecular FormulaC28H45N3O2
Molecular Weight455.69 g/mol
Exact Mass455.35
IUPAC Name2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one
SMILESCC1CCN(Cc2cc(CN3CCC(C)CC3)c(O)c(=O)c(CN3CCC(C)CC3)c2)CC1
InChIInChI=1S/C28H45N3O2/c1-21-4-10-29(11-5-21)18-24-16-25(19-30-12-6-22(2)7-13-30)27(32)28(33)26(17-24)20-31-14-8-23(3)9-15-31/h16-17,21-23H,4-15,18-20H2,1-3H3,(H,32,33)
InChIKeyDGBHMSVQRBELHE-UHFFFAOYSA-N
XLogP4.45
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one (CID 46913724) is 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one is CC1CCN(Cc2cc(CN3CCC(C)CC3)c(O)c(=O)c(CN3CCC(C)CC3)c2)CC1.
What is the InChIKey of 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is DGBHMSVQRBELHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O2/c1-21-4-10-29(11-5-21)18-24-16-25(19-30-12-6-22(2)7-13-30)27(32)28(33)26(17-24)20-31-14-8-23(3)9-15-31/h16-17,21-23H,4-15,18-20H2,1-3H3,(H,32,33).
What are the key properties of 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one?
2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 455.69 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 46913724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).