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

C24H33ClN4O3S — CID 159827604

IUPACpropyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CN)CC4)C(C)C1.S
InChIInChI=1S/C24H31ClN4O3.H2S/c1-3-10-32-24(31)28-8-9-29(15(2)14-28)23(30)17-5-7-19-21(12-17)27-20-11-16(13-26)4-6-18(20)22(19)25;/h5,7,12,15-16H,3-4,6,8-11,13-14,26H2,1-2H3;1H2
InChIKeyNNAUSEJPIYYAAD-UHFFFAOYSA-N
MW493.07 g/mol
LogP3.76
Rot. Bonds4

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

propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane (PubChem CID 159827604) has the molecular formula C24H33ClN4O3S and a molecular weight of 493.07 g/mol. Its IUPAC name is propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane.

Molecular Properties

Compound Namepropyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
PubChem CID159827604
Molecular FormulaC24H33ClN4O3S
Molecular Weight493.07 g/mol
Exact Mass492.20
IUPAC Namepropyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CN)CC4)C(C)C1.S
InChIInChI=1S/C24H31ClN4O3.H2S/c1-3-10-32-24(31)28-8-9-29(15(2)14-28)23(30)17-5-7-19-21(12-17)27-20-11-16(13-26)4-6-18(20)22(19)25;/h5,7,12,15-16H,3-4,6,8-11,13-14,26H2,1-2H3;1H2
InChIKeyNNAUSEJPIYYAAD-UHFFFAOYSA-N
XLogP3.76
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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 (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
CID 160525168
propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
CID 129028877
3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate
CID 126753784
propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,5-dimethylpiperazine-1-carboxylate
CID 126753436
[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]methanamine
CID 145292610
propyl 2-(acetyloxymethyl)-4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 126753672
butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
CID 145292887
butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
CID 145292842

Frequently Asked Questions

What is the IUPAC name of propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane?
The IUPAC name of propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane (CID 159827604) is propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane.
What is the SMILES notation for propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane?
The canonical SMILES for propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CN)CC4)C(C)C1.S.
What is the InChIKey of propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane?
The InChIKey is NNAUSEJPIYYAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3.H2S/c1-3-10-32-24(31)28-8-9-29(15(2)14-28)23(30)17-5-7-19-21(12-17)27-20-11-16(13-26)4-6-18(20)22(19)25;/h5,7,12,15-16H,3-4,6,8-11,13-14,26H2,1-2H3;1H2.
What are the key properties of propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane?
propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane has a molecular weight of 493.07 g/mol, XLogP of 3.76, 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]-3-methylpiperazine-1-carboxylate;sulfane is sourced from PubChem (CID 159827604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).