13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-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 59677159

IUPAC13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C/C=C/c3cnc[nH]3)c3cccnc32)CC1
InChIInChI=1S/C26H27ClN4O2S/c1-34(32,33)31-12-9-18(10-13-31)25-23-8-7-21(27)15-20(23)14-19(24-6-3-11-29-26(24)25)4-2-5-22-16-28-17-30-22/h2-3,5-8,11,14-18,25H,4,9-10,12-13H2,1H3,(H,28,30)/b5-2+
InChIKeyKFCIXFHMDMIQTO-GORDUTHDSA-N
MW495.05 g/mol
LogP5.22
Rot. Bonds5

About 13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-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)-3-(1H-imidazol-5-yl)prop-2-enyl]-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 59677159) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-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)-3-(1H-imidazol-5-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59677159
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C/C=C/c3cnc[nH]3)c3cccnc32)CC1
InChIInChI=1S/C26H27ClN4O2S/c1-34(32,33)31-12-9-18(10-13-31)25-23-8-7-21(27)15-20(23)14-19(24-6-3-11-29-26(24)25)4-2-5-22-16-28-17-30-22/h2-3,5-8,11,14-18,25H,4,9-10,12-13H2,1H3,(H,28,30)/b5-2+
InChIKeyKFCIXFHMDMIQTO-GORDUTHDSA-N
XLogP5.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-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)-3-(1H-imidazol-5-yl)prop-2-enyl]-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)-3-(1H-imidazol-5-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59677159) is 13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-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)-3-(1H-imidazol-5-yl)prop-2-enyl]-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)-3-(1H-imidazol-5-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C/C=C/c3cnc[nH]3)c3cccnc32)CC1.
What is the InChIKey of 13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-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 KFCIXFHMDMIQTO-GORDUTHDSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-34(32,33)31-12-9-18(10-13-31)25-23-8-7-21(27)15-20(23)14-19(24-6-3-11-29-26(24)25)4-2-5-22-16-28-17-30-22/h2-3,5-8,11,14-18,25H,4,9-10,12-13H2,1H3,(H,28,30)/b5-2+.
What are the key properties of 13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-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)-3-(1H-imidazol-5-yl)prop-2-enyl]-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 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-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 59677159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).