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

C26H28N6O2 — CID 53306450

IUPAC[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(C)cc5)CC4)nn3)c2c1
InChIInChI=1S/C26H28N6O2/c1-18-4-6-20(7-5-18)26(33)31-12-10-30(11-13-31)16-21-17-32(29-28-21)25-14-19(2)27-24-9-8-22(34-3)15-23(24)25/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyDLOPADPTYUGTJE-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.40
Rot. Bonds5

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

[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 53306450) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID53306450
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(C)cc5)CC4)nn3)c2c1
InChIInChI=1S/C26H28N6O2/c1-18-4-6-20(7-5-18)26(33)31-12-10-30(11-13-31)16-21-17-32(29-28-21)25-14-19(2)27-24-9-8-22(34-3)15-23(24)25/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyDLOPADPTYUGTJE-UHFFFAOYSA-N
XLogP3.40
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 10039909
CID 10039909
CID 46212134
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CID 118273623
CID 118273623
CID 5280289
CID 5280289
CID 1012146
CID 1012146
CID 46211807
CID 46211807
CID 46211883
CID 46211883
CID 46211956
CID 46211956
CID 46212185
CID 46212185
CID 46212539
CID 46212539
CID 56596227
CID 56596227
CID 56596231
CID 56596231

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-methylphenyl)methanone?
The IUPAC name of [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 53306450) is [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone is COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(C)cc5)CC4)nn3)c2c1.
What is the InChIKey of [4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is DLOPADPTYUGTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-18-4-6-20(7-5-18)26(33)31-12-10-30(11-13-31)16-21-17-32(29-28-21)25-14-19(2)27-24-9-8-22(34-3)15-23(24)25/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-methylphenyl)methanone?
[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 456.55 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylphenyl)methanone is sourced from PubChem (CID 53306450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).