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

C25H27ClN4O2S — CID 59677570

IUPAC13-chloro-9-(2-imidazol-1-ylethyl)-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(CCn3ccnc3)c3cccnc32)CC1
InChIInChI=1S/C25H27ClN4O2S/c1-33(31,32)30-12-7-18(8-13-30)24-22-5-4-21(26)16-20(22)15-19(6-11-29-14-10-27-17-29)23-3-2-9-28-25(23)24/h2-5,9-10,14-18,24H,6-8,11-13H2,1H3
InChIKeyBCOLPPIAUQDBLA-UHFFFAOYSA-N
MW483.04 g/mol
LogP4.68
Rot. Bonds5

About 13-chloro-9-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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 59677570) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 13-chloro-9-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59677570
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC Name13-chloro-9-(2-imidazol-1-ylethyl)-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(CCn3ccnc3)c3cccnc32)CC1
InChIInChI=1S/C25H27ClN4O2S/c1-33(31,32)30-12-7-18(8-13-30)24-22-5-4-21(26)16-20(22)15-19(6-11-29-14-10-27-17-29)23-3-2-9-28-25(23)24/h2-5,9-10,14-18,24H,6-8,11-13H2,1H3
InChIKeyBCOLPPIAUQDBLA-UHFFFAOYSA-N
XLogP4.68
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-9-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59677570) is 13-chloro-9-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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(CCn3ccnc3)c3cccnc32)CC1.
What is the InChIKey of 13-chloro-9-(2-imidazol-1-ylethyl)-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 BCOLPPIAUQDBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-33(31,32)30-12-7-18(8-13-30)24-22-5-4-21(26)16-20(22)15-19(6-11-29-14-10-27-17-29)23-3-2-9-28-25(23)24/h2-5,9-10,14-18,24H,6-8,11-13H2,1H3.
What are the key properties of 13-chloro-9-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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 483.04 g/mol, XLogP of 4.68, 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-imidazol-1-ylethyl)-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 59677570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).