propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate

C25H33ClN4O3 — CID 145292272

IUPACpropyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CCN)CC4)CC1C
InChIInChI=1S/C25H33ClN4O3/c1-3-12-33-25(32)30-11-10-29(15-16(30)2)24(31)18-5-7-20-22(14-18)28-21-13-17(8-9-27)4-6-19(21)23(20)26/h5,7,14,16-17H,3-4,6,8-13,15,27H2,1-2H3
InChIKeyZHSKBAOTBLRNJV-UHFFFAOYSA-N
MW473.02 g/mol
LogP4.03
Rot. Bonds5

About propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate

propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 145292272) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID145292272
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Namepropyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CCN)CC4)CC1C
InChIInChI=1S/C25H33ClN4O3/c1-3-12-33-25(32)30-11-10-29(15-16(30)2)24(31)18-5-7-20-22(14-18)28-21-13-17(8-9-27)4-6-19(21)23(20)26/h5,7,14,16-17H,3-4,6,8-13,15,27H2,1-2H3
InChIKeyZHSKBAOTBLRNJV-UHFFFAOYSA-N
XLogP4.03
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate (CID 145292272) is propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CCN)CC4)CC1C.
What is the InChIKey of propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is ZHSKBAOTBLRNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-3-12-33-25(32)30-11-10-29(15-16(30)2)24(31)18-5-7-20-22(14-18)28-21-13-17(8-9-27)4-6-19(21)23(20)26/h5,7,14,16-17H,3-4,6,8-13,15,27H2,1-2H3.
What are the key properties of propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate?
propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 473.02 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145292272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).