[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C23H21Cl2N3O3 — CID 3305134

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)c2C1
InChIInChI=1S/C23H21Cl2N3O3/c1-12-7-8-19-16(9-12)20(15-5-3-4-6-18(15)27-19)23(30)31-13(2)22(29)28-21-17(25)10-14(24)11-26-21/h3-6,10-13H,7-9H2,1-2H3,(H,26,28,29)
InChIKeySUVDIUUJTCPURU-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.25
Rot. Bonds4

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 3305134) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID3305134
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)c2C1
InChIInChI=1S/C23H21Cl2N3O3/c1-12-7-8-19-16(9-12)20(15-5-3-4-6-18(15)27-19)23(30)31-13(2)22(29)28-21-17(25)10-14(24)11-26-21/h3-6,10-13H,7-9H2,1-2H3,(H,26,28,29)
InChIKeySUVDIUUJTCPURU-UHFFFAOYSA-N
XLogP5.25
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2380205
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997268
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2638405
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997272
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139103
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26057341
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8949761
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997284
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2386396
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4681494
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3649083
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139093

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 3305134) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)c2C1.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is SUVDIUUJTCPURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-12-7-8-19-16(9-12)20(15-5-3-4-6-18(15)27-19)23(30)31-13(2)22(29)28-21-17(25)10-14(24)11-26-21/h3-6,10-13H,7-9H2,1-2H3,(H,26,28,29).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 458.35 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 3305134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).