[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C25H29N3O3 — CID 9139127

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c2C1
InChIInChI=1S/C25H29N3O3/c1-16-10-11-21-19(14-16)22(18-8-4-5-9-20(18)27-21)24(30)31-17(2)23(29)28-25(15-26)12-6-3-7-13-25/h4-5,8-9,16-17H,3,6-7,10-14H2,1-2H3,(H,28,29)/t16-,17-/m1/s1
InChIKeyNSTBCJOQOSMHHB-IAGOWNOFSA-N
MW419.53 g/mol
LogP4.25
Rot. Bonds4

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 9139127) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID9139127
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c2C1
InChIInChI=1S/C25H29N3O3/c1-16-10-11-21-19(14-16)22(18-8-4-5-9-20(18)27-21)24(30)31-17(2)23(29)28-25(15-26)12-6-3-7-13-25/h4-5,8-9,16-17H,3,6-7,10-14H2,1-2H3,(H,28,29)/t16-,17-/m1/s1
InChIKeyNSTBCJOQOSMHHB-IAGOWNOFSA-N
XLogP4.25
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997284
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 137269283
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139093
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2107007
[(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
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3305134
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4681494

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 9139127) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c2C1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is NSTBCJOQOSMHHB-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-10-11-21-19(14-16)22(18-8-4-5-9-20(18)27-21)24(30)31-17(2)23(29)28-25(15-26)12-6-3-7-13-25/h4-5,8-9,16-17H,3,6-7,10-14H2,1-2H3,(H,28,29)/t16-,17-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 9139127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).