3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate

C47H56Cl2N4O8S3 — CID 158563645

IUPAC3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCO)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1
InChIInChI=1S/C24H29ClN2O5S2.C23H27ClN2O3S/c1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23;1-28-29-30-26-11-8-16(9-12-26)22-20-7-6-19(24)15-18(20)14-17(4-3-13-27)21-5-2-10-25-23(21)22/h3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3;2,5-7,10,14-16,22,27H,3-4,8-9,11-13H2,1H3
InChIKeyHREULUNTQJNEBO-UHFFFAOYSA-N
MW972.09 g/mol
LogP10.68
Rot. Bonds16

About 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate

3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate (PubChem CID 158563645) has the molecular formula C47H56Cl2N4O8S3 and a molecular weight of 972.09 g/mol. Its IUPAC name is 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
PubChem CID158563645
Molecular FormulaC47H56Cl2N4O8S3
Molecular Weight972.09 g/mol
Exact Mass970.26
IUPAC Name3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCO)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1
InChIInChI=1S/C24H29ClN2O5S2.C23H27ClN2O3S/c1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23;1-28-29-30-26-11-8-16(9-12-26)22-20-7-6-19(24)15-18(20)14-17(4-3-13-27)21-5-2-10-25-23(21)22/h3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3;2,5-7,10,14-16,22,27H,3-4,8-9,11-13H2,1H3
InChIKeyHREULUNTQJNEBO-UHFFFAOYSA-N
XLogP10.68
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.09
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate with MolForge

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Related Compounds

13-Chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane
CID 158039487
13-Chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane
CID 158109666
3-[13-Chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]propyl methanesulfonate
CID 59110146
3-[13-Chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]propyl methanesulfonate
CID 59110177
3-[13-Chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]propan-1-ol
CID 59110181
3-[13-Chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]propan-1-ol
CID 59110187
3-[13-Chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol
CID 59677211
3-[13-Chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol
CID 59677219
[4-[13-Chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid
CID 59677317
3-[13-Chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
CID 59677392
3-[13-Chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
CID 59677403
[13-Chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methanol
CID 59677407

Frequently Asked Questions

What is the IUPAC name of 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?
The IUPAC name of 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate (CID 158563645) is 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?
The canonical SMILES for 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate is COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCO)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.
What is the InChIKey of 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?
The InChIKey is HREULUNTQJNEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S2.C23H27ClN2O3S/c1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23;1-28-29-30-26-11-8-16(9-12-26)22-20-7-6-19(24)15-18(20)14-17(4-3-13-27)21-5-2-10-25-23(21)22/h3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3;2,5-7,10,14-16,22,27H,3-4,8-9,11-13H2,1H3.
What are the key properties of 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?
3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate has a molecular weight of 972.09 g/mol, XLogP of 10.68, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-ol;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate is sourced from PubChem (CID 158563645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).