13-chloro-10-(3-imidazol-1-ylpropyl)-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 10278465

IUPAC13-chloro-10-(3-imidazol-1-ylpropyl)-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(CCCn3ccnc3)=Cc3cccnc32)CC1
InChIInChI=1S/C26H29ClN4O2S/c1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25/h2,4,6-7,10-11,15-19,25H,3,5,8-9,12-14H2,1H3
InChIKeyHZKITVLGTXYUGU-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.07
Rot. Bonds6

About 13-chloro-10-(3-imidazol-1-ylpropyl)-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-10-(3-imidazol-1-ylpropyl)-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 10278465) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 13-chloro-10-(3-imidazol-1-ylpropyl)-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-10-(3-imidazol-1-ylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID10278465
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name13-chloro-10-(3-imidazol-1-ylpropyl)-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(CCCn3ccnc3)=Cc3cccnc32)CC1
InChIInChI=1S/C26H29ClN4O2S/c1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25/h2,4,6-7,10-11,15-19,25H,3,5,8-9,12-14H2,1H3
InChIKeyHZKITVLGTXYUGU-UHFFFAOYSA-N
XLogP5.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-10-(3-imidazol-1-ylpropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-(3-imidazol-1-ylpropyl)-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-10-(3-imidazol-1-ylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 10278465) is 13-chloro-10-(3-imidazol-1-ylpropyl)-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-10-(3-imidazol-1-ylpropyl)-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-10-(3-imidazol-1-ylpropyl)-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(CCCn3ccnc3)=Cc3cccnc32)CC1.
What is the InChIKey of 13-chloro-10-(3-imidazol-1-ylpropyl)-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 HZKITVLGTXYUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25/h2,4,6-7,10-11,15-19,25H,3,5,8-9,12-14H2,1H3.
What are the key properties of 13-chloro-10-(3-imidazol-1-ylpropyl)-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-10-(3-imidazol-1-ylpropyl)-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 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-10-(3-imidazol-1-ylpropyl)-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 10278465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).