13-chloro-9-[(E)-3-(1H-imidazol-5-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;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

C53H56Cl2N8O4S2 — CID 91053505

About 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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

13-chloro-9-[(E)-3-(1H-imidazol-5-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;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 (PubChem CID 91053505) has the molecular formula C53H56Cl2N8O4S2 and a molecular weight of 1004.12 g/mol. Its IUPAC name is 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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.

Molecular Properties

• Compound Name: 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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
• PubChem CID: 91053505
• Molecular Formula: C53H56Cl2N8O4S2
• Molecular Weight: 1004.12 g/mol
• Exact Mass: 1002.32
• IUPAC Name: 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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
• SMILES: CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C/C=C/c3cnc[nH]3)c3cccnc32)CC1.Cn1cnc(/C=C/CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1
• InChI: InChI=1S/C27H29ClN4O2S.C26H27ClN4O2S/c1-31-17-23(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;1-34(32,33)31-12-9-18(10-13-31)25-23-8-7-21(27)15-20(23)14-19(24-6-3-11-29-26(24)25)4-2-5-22-16-28-17-30-22/h3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3;2-3,5-8,11,14-18,25H,4,9-10,12-13H2,1H3,(H,28,30)/b6-3+;5-2+
• InChIKey: WLDRSVXNWUOSFF-QZVYOPCNSA-N
• XLogP: 10.45
• TPSA: 147.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.12
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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?

The IUPAC name of 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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 (CID 91053505) is 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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.

What is the SMILES notation for 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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?

The canonical SMILES for 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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 is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C/C=C/c3cnc[nH]3)c3cccnc32)CC1.Cn1cnc(/C=C/CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1.

What is the InChIKey of 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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?

The InChIKey is WLDRSVXNWUOSFF-QZVYOPCNSA-N. The full InChI is InChI=1S/C27H29ClN4O2S.C26H27ClN4O2S/c1-31-17-23(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;1-34(32,33)31-12-9-18(10-13-31)25-23-8-7-21(27)15-20(23)14-19(24-6-3-11-29-26(24)25)4-2-5-22-16-28-17-30-22/h3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3;2-3,5-8,11,14-18,25H,4,9-10,12-13H2,1H3,(H,28,30)/b6-3+;5-2+.

What are the key properties of 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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?

13-chloro-9-[(E)-3-(1H-imidazol-5-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;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 has a molecular weight of 1004.12 g/mol, XLogP of 10.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-9-[(E)-3-(1H-imidazol-5-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;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 is sourced from PubChem (CID 91053505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).