propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane

C28H32ClFN4O3S — CID 160525168

IUPACpropyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(c2ccc(F)cn2)CC4)C[C@@H]1C.S
InChIInChI=1S/C28H30ClFN4O3.H2S/c1-3-12-37-28(36)34-11-10-33(16-17(34)2)27(35)19-5-8-22-25(14-19)32-24-13-18(4-7-21(24)26(22)29)23-9-6-20(30)15-31-23;/h5-6,8-9,14-15,17-18H,3-4,7,10-13,16H2,1-2H3;1H2/t17-,18?;/m0./s1
InChIKeyQUUGQIXUBKRJNG-OQICONIUSA-N
MW559.11 g/mol
LogP5.50
Rot. Bonds4

About propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane

propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane (PubChem CID 160525168) has the molecular formula C28H32ClFN4O3S and a molecular weight of 559.11 g/mol. Its IUPAC name is propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane.

Molecular Properties

Compound Namepropyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
PubChem CID160525168
Molecular FormulaC28H32ClFN4O3S
Molecular Weight559.11 g/mol
Exact Mass558.19
IUPAC Namepropyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(c2ccc(F)cn2)CC4)C[C@@H]1C.S
InChIInChI=1S/C28H30ClFN4O3.H2S/c1-3-12-37-28(36)34-11-10-33(16-17(34)2)27(35)19-5-8-22-25(14-19)32-24-13-18(4-7-21(24)26(22)29)23-9-6-20(30)15-31-23;/h5-6,8-9,14-15,17-18H,3-4,7,10-13,16H2,1-2H3;1H2/t17-,18?;/m0./s1
InChIKeyQUUGQIXUBKRJNG-OQICONIUSA-N
XLogP5.50
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.11
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
CID 129028877
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-[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
propyl 2-(acetyloxymethyl)-4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 126753672
propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 129029586
propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,5-dimethylpiperazine-1-carboxylate
CID 126753436
3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate
CID 126753784
propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 145292172
propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 145292260

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane?
The IUPAC name of propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane (CID 160525168) is propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane.
What is the SMILES notation for propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane?
The canonical SMILES for propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(c2ccc(F)cn2)CC4)C[C@@H]1C.S.
What is the InChIKey of propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane?
The InChIKey is QUUGQIXUBKRJNG-OQICONIUSA-N. The full InChI is InChI=1S/C28H30ClFN4O3.H2S/c1-3-12-37-28(36)34-11-10-33(16-17(34)2)27(35)19-5-8-22-25(14-19)32-24-13-18(4-7-21(24)26(22)29)23-9-6-20(30)15-31-23;/h5-6,8-9,14-15,17-18H,3-4,7,10-13,16H2,1-2H3;1H2/t17-,18?;/m0./s1.
What are the key properties of propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane?
propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane has a molecular weight of 559.11 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-4-[9-chloro-6-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane is sourced from PubChem (CID 160525168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).