(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

C27H28N4O3 — CID 23907275

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCn3nnc4ccccc4c3=O)c2C1
InChIInChI=1S/C27H28N4O3/c1-4-27(2,3)17-13-14-22-20(15-17)24(18-9-5-7-11-21(18)28-22)26(33)34-16-31-25(32)19-10-6-8-12-23(19)29-30-31/h5-12,17H,4,13-16H2,1-3H3
InChIKeyCYDGBPXMAMKXFH-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.70
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23907275) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23907275
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCn3nnc4ccccc4c3=O)c2C1
InChIInChI=1S/C27H28N4O3/c1-4-27(2,3)17-13-14-22-20(15-17)24(18-9-5-7-11-21(18)28-22)26(33)34-16-31-25(32)19-10-6-8-12-23(19)29-30-31/h5-12,17H,4,13-16H2,1-3H3
InChIKeyCYDGBPXMAMKXFH-UHFFFAOYSA-N
XLogP4.70
TPSA86.97 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 ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 5004878
[2-oxo-2-(propylamino)ethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7854839
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 5102129
[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9321226
[2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9321232
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409174
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 5094196
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23882177
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2691062
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2456506
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7872571

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23907275) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is CCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCn3nnc4ccccc4c3=O)c2C1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is CYDGBPXMAMKXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-4-27(2,3)17-13-14-22-20(15-17)24(18-9-5-7-11-21(18)28-22)26(33)34-16-31-25(32)19-10-6-8-12-23(19)29-30-31/h5-12,17H,4,13-16H2,1-3H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23907275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).