2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one

C28H33N3O2 — CID 143341381

IUPAC2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one
SMILESCC1(O)NCCN(Cc2cccc3ccccc23)CCCC(=O)N1C/C=C/c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-28(33)29-18-21-30(22-25-15-7-14-24-13-5-6-16-26(24)25)19-9-17-27(32)31(28)20-8-12-23-10-3-2-4-11-23/h2-8,10-16,29,33H,9,17-22H2,1H3/b12-8+
InChIKeyIEQLHQNCKRDLBQ-XYOKQWHBSA-N
MW443.59 g/mol
LogP4.23
Rot. Bonds5

About 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one

2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one (PubChem CID 143341381) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one
PubChem CID143341381
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one
SMILESCC1(O)NCCN(Cc2cccc3ccccc23)CCCC(=O)N1C/C=C/c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-28(33)29-18-21-30(22-25-15-7-14-24-13-5-6-16-26(24)25)19-9-17-27(32)31(28)20-8-12-23-10-3-2-4-11-23/h2-8,10-16,29,33H,9,17-22H2,1H3/b12-8+
InChIKeyIEQLHQNCKRDLBQ-XYOKQWHBSA-N
XLogP4.23
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one?
The IUPAC name of 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one (CID 143341381) is 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one.
What is the SMILES notation for 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one?
The canonical SMILES for 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one is CC1(O)NCCN(Cc2cccc3ccccc23)CCCC(=O)N1C/C=C/c1ccccc1.
What is the InChIKey of 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one?
The InChIKey is IEQLHQNCKRDLBQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-28(33)29-18-21-30(22-25-15-7-14-24-13-5-6-16-26(24)25)19-9-17-27(32)31(28)20-8-12-23-10-3-2-4-11-23/h2-8,10-16,29,33H,9,17-22H2,1H3/b12-8+.
What are the key properties of 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one?
2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one has a molecular weight of 443.59 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-6-(naphthalen-1-ylmethyl)-1-[(E)-3-phenylprop-2-enyl]-1,3,6-triazecan-10-one is sourced from PubChem (CID 143341381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).