(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one

C27H27ClN2O4 — CID 122601030

IUPAC(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3cc(Cl)ccc3O)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27ClN2O4/c1-34-24-12-8-20(9-13-24)27(33)29-17-23(11-7-19-5-3-2-4-6-19)30(26(32)18-29)16-21-15-22(28)10-14-25(21)31/h2-6,8-10,12-15,23,31H,7,11,16-18H2,1H3/t23-/m0/s1
InChIKeyRCTBUHKIGKKJKM-QHCPKHFHSA-N
MW478.98 g/mol
LogP4.54
Rot. Bonds7

About (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one

(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122601030) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
PubChem CID122601030
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3cc(Cl)ccc3O)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27ClN2O4/c1-34-24-12-8-20(9-13-24)27(33)29-17-23(11-7-19-5-3-2-4-6-19)30(26(32)18-29)16-21-15-22(28)10-14-25(21)31/h2-6,8-10,12-15,23,31H,7,11,16-18H2,1H3/t23-/m0/s1
InChIKeyRCTBUHKIGKKJKM-QHCPKHFHSA-N
XLogP4.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one with MolForge

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Related Compounds

(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866
(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868
(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600765
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
(6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one
CID 145164186
(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
CID 122600546
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600984
(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one
CID 122600783
4-(1-benzofuran-2-carbonyl)-6-ethyl-1-[(4-methoxyphenyl)methyl]piperazin-2-one
CID 10340470

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one (CID 122601030) is (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one is COc1ccc(C(=O)N2CC(=O)N(Cc3cc(Cl)ccc3O)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is RCTBUHKIGKKJKM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-34-24-12-8-20(9-13-24)27(33)29-17-23(11-7-19-5-3-2-4-6-19)30(26(32)18-29)16-21-15-22(28)10-14-25(21)31/h2-6,8-10,12-15,23,31H,7,11,16-18H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 478.98 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122601030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).