[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C29H36N2O3 — CID 3274774

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)c1C
InChIInChI=1S/C29H36N2O3/c1-7-14-31-18(2)15-22(19(31)3)26(32)17-34-28(33)27-21-10-8-9-11-24(21)30-25-13-12-20(16-23(25)27)29(4,5)6/h8-11,15,20H,7,12-14,16-17H2,1-6H3
InChIKeyFWUXKXSFNHEVEW-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.25
Rot. Bonds6

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 3274774) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID3274774
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)c1C
InChIInChI=1S/C29H36N2O3/c1-7-14-31-18(2)15-22(19(31)3)26(32)17-34-28(33)27-21-10-8-9-11-24(21)30-25-13-12-20(16-23(25)27)29(4,5)6/h8-11,15,20H,7,12-14,16-17H2,1-6H3
InChIKeyFWUXKXSFNHEVEW-UHFFFAOYSA-N
XLogP6.25
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7840037
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3520659
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7872571
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7840040
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2691062
(2-morpholin-4-yl-2-oxoethyl) (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2585280
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857968
phenacyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2490463
phenacyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4145208
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 3274774) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is FWUXKXSFNHEVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-7-14-31-18(2)15-22(19(31)3)26(32)17-34-28(33)27-21-10-8-9-11-24(21)30-25-13-12-20(16-23(25)27)29(4,5)6/h8-11,15,20H,7,12-14,16-17H2,1-6H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 3274774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).