2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide

C23H25BrN6O2 — CID 70690547

IUPAC2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(Br)cc2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2
InChIInChI=1S/C23H25BrN6O2/c24-18-4-1-16(2-5-18)14-28-9-11-29(12-10-28)15-22(31)25-19-6-7-20-17(13-19)3-8-21-26-27-23(32)30(20)21/h1-2,4-7,13H,3,8-12,14-15H2,(H,25,31)(H,27,32)
InChIKeyIFCNOICGNXZSKK-UHFFFAOYSA-N
MW497.40 g/mol
LogP2.18
Rot. Bonds5

About 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide

2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide (PubChem CID 70690547) has the molecular formula C23H25BrN6O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
PubChem CID70690547
Molecular FormulaC23H25BrN6O2
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC Name2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(Br)cc2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2
InChIInChI=1S/C23H25BrN6O2/c24-18-4-1-16(2-5-18)14-28-9-11-29(12-10-28)15-22(31)25-19-6-7-20-17(13-19)3-8-21-26-27-23(32)30(20)21/h1-2,4-7,13H,3,8-12,14-15H2,(H,25,31)(H,27,32)
InChIKeyIFCNOICGNXZSKK-UHFFFAOYSA-N
XLogP2.18
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 70690546
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 50900556
2-(4-acetylpiperazin-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 44587765
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
1-[(4-chlorophenyl)methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide
CID 44591502
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 39782572
2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 25188157
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171701512
N-(5-bromo-2-pyridinyl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195869
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 17279131
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 22194789

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The IUPAC name of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide (CID 70690547) is 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The canonical SMILES for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide is O=C(CN1CCN(Cc2ccc(Br)cc2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2.
What is the InChIKey of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The InChIKey is IFCNOICGNXZSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O2/c24-18-4-1-16(2-5-18)14-28-9-11-29(12-10-28)15-22(31)25-19-6-7-20-17(13-19)3-8-21-26-27-23(32)30(20)21/h1-2,4-7,13H,3,8-12,14-15H2,(H,25,31)(H,27,32).
What are the key properties of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide has a molecular weight of 497.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide is sourced from PubChem (CID 70690547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).