13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane

C56H68Cl2N8O5S2 — CID 158446098

About 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane

13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane (PubChem CID 158446098) has the molecular formula C56H68Cl2N8O5S2 and a molecular weight of 1068.25 g/mol. Its IUPAC name is 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane.

Molecular Properties

• Compound Name: 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane
• PubChem CID: 158446098
• Molecular Formula: C56H68Cl2N8O5S2
• Molecular Weight: 1068.25 g/mol
• Exact Mass: 1066.41
• IUPAC Name: 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane
• SMILES: C.C.Cn1cnc(/C=C/CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1.Cn1cnc(C(O)CCC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1
• InChI: InChI=1S/C27H31ClN4O3S.C27H29ClN4O2S.2CH4/c1-31-16-24(30-17-31)25(33)8-5-19-14-20-15-21(28)6-7-22(20)26(27-23(19)4-3-11-29-27)18-9-12-32(13-10-18)36(2,34)35;1-31-17-23(30-18-31)6-3-5-20-15-21-16-22(28)8-9-24(21)26(27-25(20)7-4-12-29-27)19-10-13-32(14-11-19)35(2,33)34;;/h3-4,6-7,11,14-18,25-26,33H,5,8-10,12-13H2,1-2H3;3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3;2*1H4/b;6-3+
• InChIKey: HDKJXXLHGMLNOE-PQOMQPEBSA-N
• XLogP: 11.14
• TPSA: 156.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.25
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane?

The IUPAC name of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane (CID 158446098) is 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane.

What is the SMILES notation for 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane?

The canonical SMILES for 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane is C.C.Cn1cnc(/C=C/CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1.Cn1cnc(C(O)CCC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1.

What is the InChIKey of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane?

The InChIKey is HDKJXXLHGMLNOE-PQOMQPEBSA-N. The full InChI is InChI=1S/C27H31ClN4O3S.C27H29ClN4O2S.2CH4/c1-31-16-24(30-17-31)25(33)8-5-19-14-20-15-21(28)6-7-22(20)26(27-23(19)4-3-11-29-27)18-9-12-32(13-10-18)36(2,34)35;1-31-17-23(30-18-31)6-3-5-20-15-21-16-22(28)8-9-24(21)26(27-25(20)7-4-12-29-27)19-10-13-32(14-11-19)35(2,33)34;;/h3-4,6-7,11,14-18,25-26,33H,5,8-10,12-13H2,1-2H3;3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3;2*1H4/b;6-3+;;.

What are the key properties of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane?

13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane has a molecular weight of 1068.25 g/mol, XLogP of 11.14, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[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]-1-(1-methylimidazol-4-yl)propan-1-ol;methane is sourced from PubChem (CID 158446098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).