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

C22H26N2O5S — CID 4578621

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc2nc3c(c(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)c2c1)CCCC3
InChIInChI=1S/C22H26N2O5S/c1-14-7-8-19-17(11-14)21(16-5-3-4-6-18(16)23-19)22(26)29-12-20(25)24(2)15-9-10-30(27,28)13-15/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3
InChIKeyBGNJJVHCGZRZHR-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.22
Rot. Bonds4

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 4578621) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID4578621
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc2nc3c(c(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)c2c1)CCCC3
InChIInChI=1S/C22H26N2O5S/c1-14-7-8-19-17(11-14)21(16-5-3-4-6-18(16)23-19)22(26)29-12-20(25)24(2)15-9-10-30(27,28)13-15/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3
InChIKeyBGNJJVHCGZRZHR-UHFFFAOYSA-N
XLogP2.22
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 4578621) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is Cc1ccc2nc3c(c(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)c2c1)CCCC3.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is BGNJJVHCGZRZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14-7-8-19-17(11-14)21(16-5-3-4-6-18(16)23-19)22(26)29-12-20(25)24(2)15-9-10-30(27,28)13-15/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 4578621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).