1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol

C57H68Cl2N8O6S2 — CID 91018836

About 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol

1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol (PubChem CID 91018836) has the molecular formula C57H68Cl2N8O6S2 and a molecular weight of 1096.26 g/mol. Its IUPAC name is 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol.

Molecular Properties

• Compound Name: 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol
• PubChem CID: 91018836
• Molecular Formula: C57H68Cl2N8O6S2
• Molecular Weight: 1096.26 g/mol
• Exact Mass: 1094.41
• IUPAC Name: 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol
• SMILES: CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cn(C)cn1.CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cnc[nH]1
• InChI: InChI=1S/C29H35ClN4O3S.C28H33ClN4O3S/c1-4-29(35,26-18-33(2)19-32-26)12-9-21-16-22-17-23(30)7-8-24(22)27(28-25(21)6-5-13-31-28)20-10-14-34(15-11-20)38(3,36)37;1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(27-24(20)5-4-12-31-27)19-9-13-33(14-10-19)37(2,35)36/h5-8,13,16-20,27,35H,4,9-12,14-15H2,1-3H3;4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3,(H,30,32)
• InChIKey: FECPABOVNGEGHD-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 187.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.26
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol?

The IUPAC name of 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol (CID 91018836) is 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol.

What is the SMILES notation for 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol?

The canonical SMILES for 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol is CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cn(C)cn1.CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cnc[nH]1.

What is the InChIKey of 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol?

The InChIKey is FECPABOVNGEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O3S.C28H33ClN4O3S/c1-4-29(35,26-18-33(2)19-32-26)12-9-21-16-22-17-23(30)7-8-24(22)27(28-25(21)6-5-13-31-28)20-10-14-34(15-11-20)38(3,36)37;1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(27-24(20)5-4-12-31-27)19-9-13-33(14-10-19)37(2,35)36/h5-8,13,16-20,27,35H,4,9-12,14-15H2,1-3H3;4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3,(H,30,32).

What are the key properties of 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol?

1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol has a molecular weight of 1096.26 g/mol, XLogP of 10.40, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1-methylimidazol-4-yl)pentan-3-ol is sourced from PubChem (CID 91018836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).