(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one

C25H30N4O4 — CID 41281506

IUPAC(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C25H30N4O4/c1-18-5-3-4-6-21(18)25(32)29-12-11-26-24(31)22(29)17-23(30)28-15-13-27(14-16-28)19-7-9-20(33-2)10-8-19/h3-10,22H,11-17H2,1-2H3,(H,26,31)/t22-/m0/s1
InChIKeyUKULYGWWYXTAGN-QFIPXVFZSA-N
MW450.54 g/mol
LogP1.68
Rot. Bonds5

About (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one

(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one (PubChem CID 41281506) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one
PubChem CID41281506
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C25H30N4O4/c1-18-5-3-4-6-21(18)25(32)29-12-11-26-24(31)22(29)17-23(30)28-15-13-27(14-16-28)19-7-9-20(33-2)10-8-19/h3-10,22H,11-17H2,1-2H3,(H,26,31)/t22-/m0/s1
InChIKeyUKULYGWWYXTAGN-QFIPXVFZSA-N
XLogP1.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 41281501
(3R)-4-(2-fluorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384840
(3S)-4-(2-fluorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384841
4-(2,4-dichlorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17121263
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 16584902
4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17079347
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
N-(2-methoxyphenyl)-2-[(2R)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468207
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410
N-cyclohexyl-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide
CID 17121266
(3R)-4-(3-methylbut-2-enyl)-3-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42095648

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one?
The IUPAC name of (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one (CID 41281506) is (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one?
The canonical SMILES for (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one is COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one?
The InChIKey is UKULYGWWYXTAGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-18-5-3-4-6-21(18)25(32)29-12-11-26-24(31)22(29)17-23(30)28-15-13-27(14-16-28)19-7-9-20(33-2)10-8-19/h3-10,22H,11-17H2,1-2H3,(H,26,31)/t22-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one?
(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one has a molecular weight of 450.54 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one is sourced from PubChem (CID 41281506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).