[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone

C33H35N5O — CID 142349037

IUPAC[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
SMILESC#Cc1ccccc1N1CCN(C(=O)c2cc(CN3CCN(c4ncccc4C#C)CC3)c(C)cc2C)CC1
InChIInChI=1S/C33H35N5O/c1-5-27-10-7-8-12-31(27)36-18-20-38(21-19-36)33(39)30-23-29(25(3)22-26(30)4)24-35-14-16-37(17-15-35)32-28(6-2)11-9-13-34-32/h1-2,7-13,22-23H,14-21,24H2,3-4H3
InChIKeyQSLOMKLVHLNGHJ-UHFFFAOYSA-N
MW517.68 g/mol
LogP3.95
Rot. Bonds5

About [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone

[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone (PubChem CID 142349037) has the molecular formula C33H35N5O and a molecular weight of 517.68 g/mol. Its IUPAC name is [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone.

Molecular Properties

Compound Name[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
PubChem CID142349037
Molecular FormulaC33H35N5O
Molecular Weight517.68 g/mol
Exact Mass517.28
IUPAC Name[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
SMILESC#Cc1ccccc1N1CCN(C(=O)c2cc(CN3CCN(c4ncccc4C#C)CC3)c(C)cc2C)CC1
InChIInChI=1S/C33H35N5O/c1-5-27-10-7-8-12-31(27)36-18-20-38(21-19-36)33(39)30-23-29(25(3)22-26(30)4)24-35-14-16-37(17-15-35)32-28(6-2)11-9-13-34-32/h1-2,7-13,22-23H,14-21,24H2,3-4H3
InChIKeyQSLOMKLVHLNGHJ-UHFFFAOYSA-N
XLogP3.95
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane
CID 142349201
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 134514041
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 162015336
tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate
CID 134513863
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane
CID 142349045

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone?
The IUPAC name of [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone (CID 142349037) is [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone.
What is the SMILES notation for [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone?
The canonical SMILES for [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone is C#Cc1ccccc1N1CCN(C(=O)c2cc(CN3CCN(c4ncccc4C#C)CC3)c(C)cc2C)CC1.
What is the InChIKey of [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone?
The InChIKey is QSLOMKLVHLNGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O/c1-5-27-10-7-8-12-31(27)36-18-20-38(21-19-36)33(39)30-23-29(25(3)22-26(30)4)24-35-14-16-37(17-15-35)32-28(6-2)11-9-13-34-32/h1-2,7-13,22-23H,14-21,24H2,3-4H3.
What are the key properties of [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone?
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone has a molecular weight of 517.68 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone is sourced from PubChem (CID 142349037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).