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

C28H33ClN4O2S — CID 59927675

IUPAC13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCC(C)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)n1ccnc1
InChIInChI=1S/C28H33ClN4O2S/c1-28(2,32-16-13-30-19-32)11-8-21-17-22-18-23(29)6-7-24(22)26(27-25(21)5-4-12-31-27)20-9-14-33(15-10-20)36(3,34)35/h4-7,12-13,16-20,26H,8-11,14-15H2,1-3H3
InChIKeyHWOYCZQEOGWQBX-UHFFFAOYSA-N
MW525.12 g/mol
LogP5.80
Rot. Bonds6

About 13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-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-(3-imidazol-1-yl-3-methylbutyl)-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 59927675) has the molecular formula C28H33ClN4O2S and a molecular weight of 525.12 g/mol. Its IUPAC name is 13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-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-(3-imidazol-1-yl-3-methylbutyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59927675
Molecular FormulaC28H33ClN4O2S
Molecular Weight525.12 g/mol
Exact Mass524.20
IUPAC Name13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCC(C)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)n1ccnc1
InChIInChI=1S/C28H33ClN4O2S/c1-28(2,32-16-13-30-19-32)11-8-21-17-22-18-23(29)6-7-24(22)26(27-25(21)5-4-12-31-27)20-9-14-33(15-10-20)36(3,34)35/h4-7,12-13,16-20,26H,8-11,14-15H2,1-3H3
InChIKeyHWOYCZQEOGWQBX-UHFFFAOYSA-N
XLogP5.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.12
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-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-9-(3-imidazol-1-yl-3-methylbutyl)-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-(3-imidazol-1-yl-3-methylbutyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59927675) is 13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-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-(3-imidazol-1-yl-3-methylbutyl)-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-(3-imidazol-1-yl-3-methylbutyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CC(C)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)n1ccnc1.
What is the InChIKey of 13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-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 HWOYCZQEOGWQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2S/c1-28(2,32-16-13-30-19-32)11-8-21-17-22-18-23(29)6-7-24(22)26(27-25(21)5-4-12-31-27)20-9-14-33(15-10-20)36(3,34)35/h4-7,12-13,16-20,26H,8-11,14-15H2,1-3H3.
What are the key properties of 13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-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-(3-imidazol-1-yl-3-methylbutyl)-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 525.12 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-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 59927675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).