[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

C26H28N6O3 — CID 53249078

IUPAC[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1
InChIInChI=1S/C26H28N6O3/c1-18-14-25(23-15-22(35-3)8-9-24(23)27-18)32-17-20(28-29-32)16-30-10-12-31(13-11-30)26(33)19-4-6-21(34-2)7-5-19/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyHVWLEZDQJJZMIT-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.10
Rot. Bonds6

About [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 53249078) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID53249078
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1
InChIInChI=1S/C26H28N6O3/c1-18-14-25(23-15-22(35-3)8-9-24(23)27-18)32-17-20(28-29-32)16-30-10-12-31(13-11-30)26(33)19-4-6-21(34-2)7-5-19/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyHVWLEZDQJJZMIT-UHFFFAOYSA-N
XLogP3.10
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 53249078) is [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1.
What is the InChIKey of [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is HVWLEZDQJJZMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-18-14-25(23-15-22(35-3)8-9-24(23)27-18)32-17-20(28-29-32)16-30-10-12-31(13-11-30)26(33)19-4-6-21(34-2)7-5-19/h4-9,14-15,17H,10-13,16H2,1-3H3.
What are the key properties of [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 472.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 53249078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).