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

C26H27ClN4O2S — CID 59677553

IUPAC13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cnc(/C=C/C2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1
InChIInChI=1S/C26H27ClN4O2S/c1-30-16-22(29-17-30)7-5-19-14-20-15-21(27)6-8-23(20)25(26-24(19)4-3-11-28-26)18-9-12-31(13-10-18)34(2,32)33/h3-8,11,14-18,25H,9-10,12-13H2,1-2H3/b7-5+
InChIKeyGORRJGZDYBAXNU-FNORWQNLSA-N
MW495.05 g/mol
LogP4.84
Rot. Bonds4

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

13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 59677553) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-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-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59677553
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cnc(/C=C/C2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1
InChIInChI=1S/C26H27ClN4O2S/c1-30-16-22(29-17-30)7-5-19-14-20-15-21(27)6-8-23(20)25(26-24(19)4-3-11-28-26)18-9-12-31(13-10-18)34(2,32)33/h3-8,11,14-18,25H,9-10,12-13H2,1-2H3/b7-5+
InChIKeyGORRJGZDYBAXNU-FNORWQNLSA-N
XLogP4.84
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-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-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59677553) is 13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-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-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-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-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cn1cnc(/C=C/C2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1.
What is the InChIKey of 13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is GORRJGZDYBAXNU-FNORWQNLSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-30-16-22(29-17-30)7-5-19-14-20-15-21(27)6-8-23(20)25(26-24(19)4-3-11-28-26)18-9-12-31(13-10-18)34(2,32)33/h3-8,11,14-18,25H,9-10,12-13H2,1-2H3/b7-5+.
What are the key properties of 13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-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 495.05 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-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 59677553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).