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

C23H27ClN2O3S — CID 59110187

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-10-yl]propan-1-ol
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C(CCCO)=Cc3cccnc32)CC1
InChIInChI=1S/C23H27ClN2O3S/c1-28-29-30-26-11-8-16(9-12-26)22-20-7-6-19(24)15-21(20)17(5-3-13-27)14-18-4-2-10-25-23(18)22/h2,4,6-7,10,14-16,22,27H,3,5,8-9,11-13H2,1H3
InChIKeyJRTARVAWTGYAGW-UHFFFAOYSA-N
MW447.00 g/mol
LogP5.35
Rot. Bonds7

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-10-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-10-yl]propan-1-ol (PubChem CID 59110187) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 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-10-yl]propan-1-ol.

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-10-yl]propan-1-ol
PubChem CID59110187
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
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-10-yl]propan-1-ol
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C(CCCO)=Cc3cccnc32)CC1
InChIInChI=1S/C23H27ClN2O3S/c1-28-29-30-26-11-8-16(9-12-26)22-20-7-6-19(24)15-21(20)17(5-3-13-27)14-18-4-2-10-25-23(18)22/h2,4,6-7,10,14-16,22,27H,3,5,8-9,11-13H2,1H3
InChIKeyJRTARVAWTGYAGW-UHFFFAOYSA-N
XLogP5.35
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-10-yl]propan-1-ol?
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-10-yl]propan-1-ol (CID 59110187) 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-10-yl]propan-1-ol.
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-10-yl]propan-1-ol?
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-10-yl]propan-1-ol is COOSN1CCC(C2c3ccc(Cl)cc3C(CCCO)=Cc3cccnc32)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-10-yl]propan-1-ol?
The InChIKey is JRTARVAWTGYAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-28-29-30-26-11-8-16(9-12-26)22-20-7-6-19(24)15-21(20)17(5-3-13-27)14-18-4-2-10-25-23(18)22/h2,4,6-7,10,14-16,22,27H,3,5,8-9,11-13H2,1H3.
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-10-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-10-yl]propan-1-ol has a molecular weight of 447.00 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-10-yl]propan-1-ol is sourced from PubChem (CID 59110187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).