13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C27H31ClN4O2S — CID 59677384

IUPAC13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cncc3C)c3cccnc32)CC1
InChIInChI=1S/C27H31ClN4O2S/c1-19-17-29-18-31(19)12-4-5-21-15-22-16-23(28)7-8-24(22)26(27-25(21)6-3-11-30-27)20-9-13-32(14-10-20)35-34-33-2/h3,6-8,11,15-18,20,26H,4-5,9-10,12-14H2,1-2H3
InChIKeyHPYHEQUERZMLQT-UHFFFAOYSA-N
MW511.09 g/mol
LogP6.56
Rot. Bonds8

About 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 59677384) has the molecular formula C27H31ClN4O2S and a molecular weight of 511.09 g/mol. Its IUPAC name is 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59677384
Molecular FormulaC27H31ClN4O2S
Molecular Weight511.09 g/mol
Exact Mass510.19
IUPAC Name13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cncc3C)c3cccnc32)CC1
InChIInChI=1S/C27H31ClN4O2S/c1-19-17-29-18-31(19)12-4-5-21-15-22-16-23(28)7-8-24(22)26(27-25(21)6-3-11-30-27)20-9-13-32(14-10-20)35-34-33-2/h3,6-8,11,15-18,20,26H,4-5,9-10,12-14H2,1-2H3
InChIKeyHPYHEQUERZMLQT-UHFFFAOYSA-N
XLogP6.56
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59677384) is 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cncc3C)c3cccnc32)CC1.
What is the InChIKey of 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is HPYHEQUERZMLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2S/c1-19-17-29-18-31(19)12-4-5-21-15-22-16-23(28)7-8-24(22)26(27-25(21)6-3-11-30-27)20-9-13-32(14-10-20)35-34-33-2/h3,6-8,11,15-18,20,26H,4-5,9-10,12-14H2,1-2H3.
What are the key properties of 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 511.09 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 59677384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).