2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone

C29H28N6O2 — CID 46064353

IUPAC2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccccc5C)n34)CC2)cc1
InChIInChI=1S/C29H28N6O2/c1-20-7-3-4-8-23(20)27-31-32-28-24-9-5-6-10-25(24)30-29(35(27)28)34-17-15-33(16-18-34)26(36)19-21-11-13-22(37-2)14-12-21/h3-14H,15-19H2,1-2H3
InChIKeyHNNPYCBLLUNXBP-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.15
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone (PubChem CID 46064353) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
PubChem CID46064353
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccccc5C)n34)CC2)cc1
InChIInChI=1S/C29H28N6O2/c1-20-7-3-4-8-23(20)27-31-32-28-24-9-5-6-10-25(24)30-29(35(27)28)34-17-15-33(16-18-34)26(36)19-21-11-13-22(37-2)14-12-21/h3-14H,15-19H2,1-2H3
InChIKeyHNNPYCBLLUNXBP-UHFFFAOYSA-N
XLogP4.15
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064335
(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064385
1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 46045173
2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 8910906
2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
(2-fluorophenyl)-[4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46064324
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 42864773
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 46064169
3-ethyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 20927487
2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone (CID 46064353) is 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccccc5C)n34)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is HNNPYCBLLUNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-20-7-3-4-8-23(20)27-31-32-28-24-9-5-6-10-25(24)30-29(35(27)28)34-17-15-33(16-18-34)26(36)19-21-11-13-22(37-2)14-12-21/h3-14H,15-19H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 492.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46064353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).