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

C22H26ClN3O3 — CID 129029410

IUPACpropyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIInChI=1S/C22H26ClN3O3/c1-2-13-29-22(28)26-11-9-25(10-12-26)21(27)15-7-8-17-19(14-15)24-18-6-4-3-5-16(18)20(17)23/h7-8,14H,2-6,9-13H2,1H3
InChIKeyROEQQHYJWFWBCS-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.07
Rot. Bonds3

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

propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 129029410) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
PubChem CID129029410
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Namepropyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIInChI=1S/C22H26ClN3O3/c1-2-13-29-22(28)26-11-9-25(10-12-26)21(27)15-7-8-17-19(14-15)24-18-6-4-3-5-16(18)20(17)23/h7-8,14H,2-6,9-13H2,1H3
InChIKeyROEQQHYJWFWBCS-UHFFFAOYSA-N
XLogP4.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate (CID 129029410) is propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1.
What is the InChIKey of propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is ROEQQHYJWFWBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-2-13-29-22(28)26-11-9-25(10-12-26)21(27)15-7-8-17-19(14-15)24-18-6-4-3-5-16(18)20(17)23/h7-8,14H,2-6,9-13H2,1H3.
What are the key properties of propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 415.92 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 129029410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).