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

C26H32N4O6 — CID 41281501

IUPAC(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C26H32N4O6/c1-34-20-7-5-19(6-8-20)28-12-14-29(15-13-28)24(31)17-21-25(32)27-10-11-30(21)26(33)18-4-9-22(35-2)23(16-18)36-3/h4-9,16,21H,10-15,17H2,1-3H3,(H,27,32)/t21-/m0/s1
InChIKeyUBRNOLAOBVVLDJ-NRFANRHFSA-N
MW496.56 g/mol
LogP1.39
Rot. Bonds7

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

(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 41281501) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
PubChem CID41281501
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C26H32N4O6/c1-34-20-7-5-19(6-8-20)28-12-14-29(15-13-28)24(31)17-21-25(32)27-10-11-30(21)26(33)18-4-9-22(35-2)23(16-18)36-3/h4-9,16,21H,10-15,17H2,1-3H3,(H,27,32)/t21-/m0/s1
InChIKeyUBRNOLAOBVVLDJ-NRFANRHFSA-N
XLogP1.39
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one
CID 41281506
4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17079347
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410
2-[1-(3,4-dimethylbenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2813215
4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 16584902
4-(3,4-dimethoxybenzoyl)-3-phenylpiperazin-2-one
CID 110644585
N-(2-methoxyphenyl)-2-[(2R)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468207
(3R)-4-(2-fluorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384840
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
CID 45222635
4-(2,4-dichlorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17121263
2-[(2R)-1-(4-chlorobenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6975965
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one (CID 41281501) is (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one is COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The InChIKey is UBRNOLAOBVVLDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-34-20-7-5-19(6-8-20)28-12-14-29(15-13-28)24(31)17-21-25(32)27-10-11-30(21)26(33)18-4-9-22(35-2)23(16-18)36-3/h4-9,16,21H,10-15,17H2,1-3H3,(H,27,32)/t21-/m0/s1.
What are the key properties of (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 496.56 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 41281501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).