[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C21H24N2O5S — CID 2483538

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc2nc3c(c(C(=O)OCC(=O)N[C@@H]4CCS(=O)(=O)C4)c2c1)CCCC3
InChIInChI=1S/C21H24N2O5S/c1-13-6-7-18-16(10-13)20(15-4-2-3-5-17(15)23-18)21(25)28-11-19(24)22-14-8-9-29(26,27)12-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyLTYUDJKUYVVOQI-CQSZACIVSA-N
MW416.50 g/mol
LogP1.88
Rot. Bonds4

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2483538) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID2483538
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc2nc3c(c(C(=O)OCC(=O)N[C@@H]4CCS(=O)(=O)C4)c2c1)CCCC3
InChIInChI=1S/C21H24N2O5S/c1-13-6-7-18-16(10-13)20(15-4-2-3-5-17(15)23-18)21(25)28-11-19(24)22-14-8-9-29(26,27)12-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyLTYUDJKUYVVOQI-CQSZACIVSA-N
XLogP1.88
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7927709
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 6601309
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2646860
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-(cyclohexylamino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771577
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5001022
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
oxolan-2-ylmethyl 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16600369
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502142
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502149
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98277801
7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 752870

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2483538) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is Cc1ccc2nc3c(c(C(=O)OCC(=O)N[C@@H]4CCS(=O)(=O)C4)c2c1)CCCC3.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is LTYUDJKUYVVOQI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-6-7-18-16(10-13)20(15-4-2-3-5-17(15)23-18)21(25)28-11-19(24)22-14-8-9-29(26,27)12-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2483538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).