3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate

C24H28ClN3O5 — CID 126753784

IUPAC3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)C(C(=O)OC)C1
InChIInChI=1S/C24H28ClN3O5/c1-3-12-33-24(31)27-10-11-28(20(14-27)23(30)32-2)22(29)15-8-9-17-19(13-15)26-18-7-5-4-6-16(18)21(17)25/h8-9,13,20H,3-7,10-12,14H2,1-2H3
InChIKeyQOFNLUCXNMSYTK-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.61
Rot. Bonds4

About 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate

3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate (PubChem CID 126753784) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate
PubChem CID126753784
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Name3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)C(C(=O)OC)C1
InChIInChI=1S/C24H28ClN3O5/c1-3-12-33-24(31)27-10-11-28(20(14-27)23(30)32-2)22(29)15-8-9-17-19(13-15)26-18-7-5-4-6-16(18)21(17)25/h8-9,13,20H,3-7,10-12,14H2,1-2H3
InChIKeyQOFNLUCXNMSYTK-UHFFFAOYSA-N
XLogP3.61
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate with MolForge

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Related Compounds

propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,5-dimethylpiperazine-1-carboxylate
CID 126753436
propyl 2-(acetyloxymethyl)-4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 126753672
methyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 155528154
propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
CID 159827604
propyl 4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
CID 157167411
propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
CID 157167410
4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-2-(2-methylpropanoyloxymethyl)piperazine-1-carboxylic acid
CID 126753650
propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
CID 145292272
propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
CID 158995039
propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
CID 129028877
butane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
CID 145292460
propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
CID 160525168

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate (CID 126753784) is 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)C(C(=O)OC)C1.
What is the InChIKey of 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate?
The InChIKey is QOFNLUCXNMSYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-3-12-33-24(31)27-10-11-28(20(14-27)23(30)32-2)22(29)15-8-9-17-19(13-15)26-18-7-5-4-6-16(18)21(17)25/h8-9,13,20H,3-7,10-12,14H2,1-2H3.
What are the key properties of 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate?
3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate has a molecular weight of 473.96 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate is sourced from PubChem (CID 126753784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).