[4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium

C24H37BrN3O3S+ — CID 163419022

IUPAC[4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium
SMILESC[SH+]N1CCN(Cc2ccc(OC3CC4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)c(Br)c2)CC1
InChIInChI=1S/C24H36BrN3O3S/c1-24(2,3)31-23(29)27-15-18-12-20(13-19(18)16-27)30-22-6-5-17(11-21(22)25)14-26-7-9-28(32-4)10-8-26/h5-6,11,18-20H,7-10,12-16H2,1-4H3/p+1/t18-,19?,20?/m0/s1
InChIKeyAGWBUUHVMJSCRQ-HDYDNRTBSA-O
MW527.55 g/mol
LogP3.95
Rot. Bonds5

About [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium

[4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium (PubChem CID 163419022) has the molecular formula C24H37BrN3O3S+ and a molecular weight of 527.55 g/mol. Its IUPAC name is [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium.

Molecular Properties

Compound Name[4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium
PubChem CID163419022
Molecular FormulaC24H37BrN3O3S+
Molecular Weight527.55 g/mol
Exact Mass526.17
IUPAC Name[4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium
SMILESC[SH+]N1CCN(Cc2ccc(OC3CC4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)c(Br)c2)CC1
InChIInChI=1S/C24H36BrN3O3S/c1-24(2,3)31-23(29)27-15-18-12-20(13-19(18)16-27)30-22-6-5-17(11-21(22)25)14-26-7-9-28(32-4)10-8-26/h5-6,11,18-20H,7-10,12-16H2,1-4H3/p+1/t18-,19?,20?/m0/s1
InChIKeyAGWBUUHVMJSCRQ-HDYDNRTBSA-O
XLogP3.95
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
CID 122495132
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 56958975
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium?
The IUPAC name of [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium (CID 163419022) is [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium.
What is the SMILES notation for [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium?
The canonical SMILES for [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium is C[SH+]N1CCN(Cc2ccc(OC3CC4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)c(Br)c2)CC1.
What is the InChIKey of [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium?
The InChIKey is AGWBUUHVMJSCRQ-HDYDNRTBSA-O. The full InChI is InChI=1S/C24H36BrN3O3S/c1-24(2,3)31-23(29)27-15-18-12-20(13-19(18)16-27)30-22-6-5-17(11-21(22)25)14-26-7-9-28(32-4)10-8-26/h5-6,11,18-20H,7-10,12-16H2,1-4H3/p+1/t18-,19?,20?/m0/s1.
What are the key properties of [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium?
[4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium has a molecular weight of 527.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium is sourced from PubChem (CID 163419022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).