4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile

C33H32N6O4 — CID 175668200

IUPAC4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCOc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6ccc(C#N)cc6)CC5)nn4)ccc3c2=O)cc1
InChIInChI=1S/C33H32N6O4/c1-41-28-9-5-25(6-10-28)31-23-43-32-19-29(11-12-30(32)33(31)40)42-18-2-13-39-22-26(35-36-39)21-37-14-16-38(17-15-37)27-7-3-24(20-34)4-8-27/h3-12,19,22-23H,2,13-18,21H2,1H3
InChIKeyGZIVCNYXWSZQAE-UHFFFAOYSA-N
MW576.66 g/mol
LogP4.72
Rot. Bonds10

About 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile

4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 175668200) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID175668200
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCOc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6ccc(C#N)cc6)CC5)nn4)ccc3c2=O)cc1
InChIInChI=1S/C33H32N6O4/c1-41-28-9-5-25(6-10-28)31-23-43-32-19-29(11-12-30(32)33(31)40)42-18-2-13-39-22-26(35-36-39)21-37-14-16-38(17-15-37)27-7-3-24(20-34)4-8-27/h3-12,19,22-23H,2,13-18,21H2,1H3
InChIKeyGZIVCNYXWSZQAE-UHFFFAOYSA-N
XLogP4.72
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile 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

7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 175668198
7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 175668197
2-[4-[5-[[3-(4-cyanophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064630
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
CID 102303977
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
4-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzonitrile
CID 171512494

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile (CID 175668200) is 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile is COc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6ccc(C#N)cc6)CC5)nn4)ccc3c2=O)cc1.
What is the InChIKey of 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is GZIVCNYXWSZQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-41-28-9-5-25(6-10-28)31-23-43-32-19-29(11-12-30(32)33(31)40)42-18-2-13-39-22-26(35-36-39)21-37-14-16-38(17-15-37)27-7-3-24(20-34)4-8-27/h3-12,19,22-23H,2,13-18,21H2,1H3.
What are the key properties of 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile?
4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 576.66 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 175668200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).