[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C27H29N3O4 — CID 2672640

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)CC2)cc1
InChIInChI=1S/C27H29N3O4/c1-33-20-12-10-19(11-13-20)29-14-16-30(17-15-29)25(31)18-34-27(32)26-21-6-2-4-8-23(21)28-24-9-5-3-7-22(24)26/h2,4,6,8,10-13H,3,5,7,9,14-18H2,1H3
InChIKeyLKWIZRJBWWSTOQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.63
Rot. Bonds5

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2672640) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID2672640
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)CC2)cc1
InChIInChI=1S/C27H29N3O4/c1-33-20-12-10-19(11-13-20)29-14-16-30(17-15-29)25(31)18-34-27(32)26-21-6-2-4-8-23(21)28-24-9-5-3-7-22(24)26/h2,4,6,8,10-13H,3,5,7,9,14-18H2,1H3
InChIKeyLKWIZRJBWWSTOQ-UHFFFAOYSA-N
XLogP3.63
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2700776
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8575126
(4-methoxyphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16578464
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2585241
2-(4-methoxyphenyl)ethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839905
[2-(3-methoxyphenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2146251
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23792843
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744542
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8575123
(4-methoxyphenyl)-(1,2,3,4-tetrahydroacridin-9-yl)methanone
CID 21239887
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 46541470

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2672640) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is COc1ccc(N2CCN(C(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is LKWIZRJBWWSTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-33-20-12-10-19(11-13-20)29-14-16-30(17-15-29)25(31)18-34-27(32)26-21-6-2-4-8-23(21)28-24-9-5-3-7-22(24)26/h2,4,6,8,10-13H,3,5,7,9,14-18H2,1H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2672640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).