(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

C28H26N2O4 — CID 122600877

IUPAC(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESO=C(c1cc2ccccc2o1)N1CC(=O)N(Cc2cccc(O)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C28H26N2O4/c31-24-11-6-9-21(15-24)17-30-23(14-13-20-7-2-1-3-8-20)18-29(19-27(30)32)28(33)26-16-22-10-4-5-12-25(22)34-26/h1-12,15-16,23,31H,13-14,17-19H2/t23-/m0/s1
InChIKeyNOXLLSCAZFCEIK-QHCPKHFHSA-N
MW454.53 g/mol
LogP4.62
Rot. Bonds6

About (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122600877) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID122600877
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESO=C(c1cc2ccccc2o1)N1CC(=O)N(Cc2cccc(O)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C28H26N2O4/c31-24-11-6-9-21(15-24)17-30-23(14-13-20-7-2-1-3-8-20)18-29(19-27(30)32)28(33)26-16-22-10-4-5-12-25(22)34-26/h1-12,15-16,23,31H,13-14,17-19H2/t23-/m0/s1
InChIKeyNOXLLSCAZFCEIK-QHCPKHFHSA-N
XLogP4.62
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 122600877) is (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is O=C(c1cc2ccccc2o1)N1CC(=O)N(Cc2cccc(O)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is NOXLLSCAZFCEIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-24-11-6-9-21(15-24)17-30-23(14-13-20-7-2-1-3-8-20)18-29(19-27(30)32)28(33)26-16-22-10-4-5-12-25(22)34-26/h1-12,15-16,23,31H,13-14,17-19H2/t23-/m0/s1.
What are the key properties of (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 454.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122600877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).