[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C28H29N3O5 — CID 4794754

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccco2)CC(C)C3)CC1
InChIInChI=1S/C28H29N3O5/c1-18-14-20(16-21-6-5-13-35-21)27-23(15-18)26(22-7-3-4-8-24(22)29-27)28(34)36-17-25(33)31-11-9-30(10-12-31)19(2)32/h3-8,13,16,18H,9-12,14-15,17H2,1-2H3
InChIKeyKHBWESBOHLPTNC-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.80
Rot. Bonds4

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 4794754) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID4794754
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccco2)CC(C)C3)CC1
InChIInChI=1S/C28H29N3O5/c1-18-14-20(16-21-6-5-13-35-21)27-23(15-18)26(22-7-3-4-8-24(22)29-27)28(34)36-17-25(33)31-11-9-30(10-12-31)19(2)32/h3-8,13,16,18H,9-12,14-15,17H2,1-2H3
InChIKeyKHBWESBOHLPTNC-UHFFFAOYSA-N
XLogP3.80
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxopropyl (4E)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 42970190
[2-(methylamino)-2-oxoethyl] (2S)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7214952
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3580671
(2R,4Z)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7716509
(2-ethoxy-2-oxoethyl) (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 27015346
(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5175008
(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 4298531
[2-(methylamino)-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7959870
[2-(N-methylanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3459109
[2-(4-ethylphenyl)-2-oxoethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5135825

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 4794754) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is CC(=O)N1CCN(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccco2)CC(C)C3)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is KHBWESBOHLPTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-18-14-20(16-21-6-5-13-35-21)27-23(15-18)26(22-7-3-4-8-24(22)29-27)28(34)36-17-25(33)31-11-9-30(10-12-31)19(2)32/h3-8,13,16,18H,9-12,14-15,17H2,1-2H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 4794754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).