13-chloro-9-[(E)-2-(1H-imidazol-5-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

C25H25ClN4O2S — CID 59677166

IUPAC13-chloro-9-[(E)-2-(1H-imidazol-5-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
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(/C=C/c3cnc[nH]3)c3cccnc32)CC1
InChIInChI=1S/C25H25ClN4O2S/c1-33(31,32)30-11-8-17(9-12-30)24-22-7-5-20(26)14-19(22)13-18(4-6-21-15-27-16-29-21)23-3-2-10-28-25(23)24/h2-7,10,13-17,24H,8-9,11-12H2,1H3,(H,27,29)/b6-4+
InChIKeyQKYRBGZCVPTCGC-GQCTYLIASA-N
MW481.02 g/mol
LogP4.83
Rot. Bonds4

About 13-chloro-9-[(E)-2-(1H-imidazol-5-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-(1H-imidazol-5-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 59677166) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 13-chloro-9-[(E)-2-(1H-imidazol-5-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-(1H-imidazol-5-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 CID59677166
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name13-chloro-9-[(E)-2-(1H-imidazol-5-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
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(/C=C/c3cnc[nH]3)c3cccnc32)CC1
InChIInChI=1S/C25H25ClN4O2S/c1-33(31,32)30-11-8-17(9-12-30)24-22-7-5-20(26)14-19(22)13-18(4-6-21-15-27-16-29-21)23-3-2-10-28-25(23)24/h2-7,10,13-17,24H,8-9,11-12H2,1H3,(H,27,29)/b6-4+
InChIKeyQKYRBGZCVPTCGC-GQCTYLIASA-N
XLogP4.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-chloro-9-[(E)-2-(1H-imidazol-5-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-(1H-imidazol-5-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-(1H-imidazol-5-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 59677166) is 13-chloro-9-[(E)-2-(1H-imidazol-5-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-(1H-imidazol-5-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-(1H-imidazol-5-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 CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(/C=C/c3cnc[nH]3)c3cccnc32)CC1.
What is the InChIKey of 13-chloro-9-[(E)-2-(1H-imidazol-5-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 QKYRBGZCVPTCGC-GQCTYLIASA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-33(31,32)30-11-8-17(9-12-30)24-22-7-5-20(26)14-19(22)13-18(4-6-21-15-27-16-29-21)23-3-2-10-28-25(23)24/h2-7,10,13-17,24H,8-9,11-12H2,1H3,(H,27,29)/b6-4+.
What are the key properties of 13-chloro-9-[(E)-2-(1H-imidazol-5-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-(1H-imidazol-5-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 481.02 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[(E)-2-(1H-imidazol-5-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 59677166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).