(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one

C34H34N2O4 — CID 122600698

IUPAC(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3ccc(OCc4ccccc4)cc3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C34H34N2O4/c1-39-31-20-15-29(16-21-31)34(38)35-23-30(17-12-26-8-4-2-5-9-26)36(33(37)24-35)22-27-13-18-32(19-14-27)40-25-28-10-6-3-7-11-28/h2-11,13-16,18-21,30H,12,17,22-25H2,1H3/t30-/m0/s1
InChIKeyQRJXBRIVLFAMOR-PMERELPUSA-N
MW534.66 g/mol
LogP5.76
Rot. Bonds10

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

(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one (PubChem CID 122600698) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
PubChem CID122600698
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3ccc(OCc4ccccc4)cc3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C34H34N2O4/c1-39-31-20-15-29(16-21-31)34(38)35-23-30(17-12-26-8-4-2-5-9-26)36(33(37)24-35)22-27-13-18-32(19-14-27)40-25-28-10-6-3-7-11-28/h2-11,13-16,18-21,30H,12,17,22-25H2,1H3/t30-/m0/s1
InChIKeyQRJXBRIVLFAMOR-PMERELPUSA-N
XLogP5.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one (CID 122600698) is (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one is COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(OCc4ccccc4)cc3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one?
The InChIKey is QRJXBRIVLFAMOR-PMERELPUSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-39-31-20-15-29(16-21-31)34(38)35-23-30(17-12-26-8-4-2-5-9-26)36(33(37)24-35)22-27-13-18-32(19-14-27)40-25-28-10-6-3-7-11-28/h2-11,13-16,18-21,30H,12,17,22-25H2,1H3/t30-/m0/s1.
What are the key properties of (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one?
(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one has a molecular weight of 534.66 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).