(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one

C27H26N2O3 — CID 122600546

IUPAC(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
SMILESCC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H26N2O3/c1-20(30)23-12-14-24(15-13-23)27(32)28-18-25(16-21-8-4-2-5-9-21)29(26(31)19-28)17-22-10-6-3-7-11-22/h2-15,25H,16-19H2,1H3/t25-/m0/s1
InChIKeyPBNFQBJBBMTSIA-VWLOTQADSA-N
MW426.52 g/mol
LogP3.99
Rot. Bonds6

About (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one

(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one (PubChem CID 122600546) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
PubChem CID122600546
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
SMILESCC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H26N2O3/c1-20(30)23-12-14-24(15-13-23)27(32)28-18-25(16-21-8-4-2-5-9-21)29(26(31)19-28)17-22-10-6-3-7-11-22/h2-15,25H,16-19H2,1H3/t25-/m0/s1
InChIKeyPBNFQBJBBMTSIA-VWLOTQADSA-N
XLogP3.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one?
The IUPAC name of (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one (CID 122600546) is (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one.
What is the SMILES notation for (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one?
The canonical SMILES for (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one is CC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one?
The InChIKey is PBNFQBJBBMTSIA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-20(30)23-12-14-24(15-13-23)27(32)28-18-25(16-21-8-4-2-5-9-21)29(26(31)19-28)17-22-10-6-3-7-11-22/h2-15,25H,16-19H2,1H3/t25-/m0/s1.
What are the key properties of (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one?
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one has a molecular weight of 426.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one is sourced from PubChem (CID 122600546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).