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

C27H30N6O2 — CID 53306449

IUPAC(4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1
InChIInChI=1S/C27H30N6O2/c1-4-20-5-7-21(8-6-20)27(34)32-13-11-31(12-14-32)17-22-18-33(30-29-22)26-15-19(2)28-25-10-9-23(35-3)16-24(25)26/h5-10,15-16,18H,4,11-14,17H2,1-3H3
InChIKeyHYUPDKUFQOTRII-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.65
Rot. Bonds6

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

(4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone (PubChem CID 53306449) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone
PubChem CID53306449
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name(4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1
InChIInChI=1S/C27H30N6O2/c1-4-20-5-7-21(8-6-20)27(34)32-13-11-31(12-14-32)17-22-18-33(30-29-22)26-15-19(2)28-25-10-9-23(35-3)16-24(25)26/h5-10,15-16,18H,4,11-14,17H2,1-3H3
InChIKeyHYUPDKUFQOTRII-UHFFFAOYSA-N
XLogP3.65
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone (CID 53306449) is (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone is CCc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1.
What is the InChIKey of (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is HYUPDKUFQOTRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-4-20-5-7-21(8-6-20)27(34)32-13-11-31(12-14-32)17-22-18-33(30-29-22)26-15-19(2)28-25-10-9-23(35-3)16-24(25)26/h5-10,15-16,18H,4,11-14,17H2,1-3H3.
What are the key properties of (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone?
(4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 470.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[4-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53306449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).