[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C26H34N2O3 — CID 7840040

IUPAC[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N3CCCCCC3)c2C1
InChIInChI=1S/C26H34N2O3/c1-26(2,3)18-12-13-22-20(16-18)24(19-10-6-7-11-21(19)27-22)25(30)31-17-23(29)28-14-8-4-5-9-15-28/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3/t18-/m0/s1
InChIKeyOPWAZJDBMCBXKS-SFHVURJKSA-N
MW422.57 g/mol
LogP4.95
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 7840040) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID7840040
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N3CCCCCC3)c2C1
InChIInChI=1S/C26H34N2O3/c1-26(2,3)18-12-13-22-20(16-18)24(19-10-6-7-11-21(19)27-22)25(30)31-17-23(29)28-14-8-4-5-9-15-28/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3/t18-/m0/s1
InChIKeyOPWAZJDBMCBXKS-SFHVURJKSA-N
XLogP4.95
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7840055
(2-morpholin-4-yl-2-oxoethyl) (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2585280
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8750360
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2691062
[2-(cyclooctylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3898235
[2-(azepan-1-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2700776
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7872571
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7840037
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839961
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839977
[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23969723

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 7840040) is [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N3CCCCCC3)c2C1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is OPWAZJDBMCBXKS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(2,3)18-12-13-22-20(16-18)24(19-10-6-7-11-21(19)27-22)25(30)31-17-23(29)28-14-8-4-5-9-15-28/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3/t18-/m0/s1.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 7840040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).