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

C23H29ClN4O3 — CID 126753857

IUPACpropyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CN)CC4)CC1
InChIInChI=1S/C23H29ClN4O3/c1-2-11-31-23(30)28-9-7-27(8-10-28)22(29)16-4-6-18-20(13-16)26-19-12-15(14-25)3-5-17(19)21(18)24/h4,6,13,15H,2-3,5,7-12,14,25H2,1H3
InChIKeySZUBFGYTRMWCHH-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.26
Rot. Bonds4

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

propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 126753857) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID126753857
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Namepropyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CN)CC4)CC1
InChIInChI=1S/C23H29ClN4O3/c1-2-11-31-23(30)28-9-7-27(8-10-28)22(29)16-4-6-18-20(13-16)26-19-12-15(14-25)3-5-17(19)21(18)24/h4,6,13,15H,2-3,5,7-12,14,25H2,1H3
InChIKeySZUBFGYTRMWCHH-UHFFFAOYSA-N
XLogP3.26
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate (CID 126753857) is propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CN)CC4)CC1.
What is the InChIKey of propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is SZUBFGYTRMWCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-2-11-31-23(30)28-9-7-27(8-10-28)22(29)16-4-6-18-20(13-16)26-19-12-15(14-25)3-5-17(19)21(18)24/h4,6,13,15H,2-3,5,7-12,14,25H2,1H3.
What are the key properties of propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate?
propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 126753857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).