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

C26H29ClN4O2S — CID 59677482

IUPAC13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21
InChIInChI=1S/C26H29ClN4O2S/c1-18-28-11-15-30(18)12-7-20-16-21-17-22(27)5-6-23(21)25(26-24(20)4-3-10-29-26)19-8-13-31(14-9-19)34(2,32)33/h3-6,10-11,15-17,19,25H,7-9,12-14H2,1-2H3
InChIKeyFYNCSQJHRUTUIH-UHFFFAOYSA-N
MW497.06 g/mol
LogP4.99
Rot. Bonds5

About 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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 59677482) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59677482
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21
InChIInChI=1S/C26H29ClN4O2S/c1-18-28-11-15-30(18)12-7-20-16-21-17-22(27)5-6-23(21)25(26-24(20)4-3-10-29-26)19-8-13-31(14-9-19)34(2,32)33/h3-6,10-11,15-17,19,25H,7-9,12-14H2,1-2H3
InChIKeyFYNCSQJHRUTUIH-UHFFFAOYSA-N
XLogP4.99
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59677482) is 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.
What is the InChIKey of 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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 FYNCSQJHRUTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-18-28-11-15-30(18)12-7-20-16-21-17-22(27)5-6-23(21)25(26-24(20)4-3-10-29-26)19-8-13-31(14-9-19)34(2,32)33/h3-6,10-11,15-17,19,25H,7-9,12-14H2,1-2H3.
What are the key properties of 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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 497.06 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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 59677482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).