3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane

C55H64Cl2N8O2 — CID 157097760

About 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane

3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane (PubChem CID 157097760) has the molecular formula C55H64Cl2N8O2 and a molecular weight of 940.08 g/mol. Its IUPAC name is 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane.

Molecular Properties

• Compound Name: 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane
• PubChem CID: 157097760
• Molecular Formula: C55H64Cl2N8O2
• Molecular Weight: 940.08 g/mol
• Exact Mass: 938.45
• IUPAC Name: 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane
• SMILES: C.C.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cn(C)cn3)c3cccnc32)CC1.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cnc[nH]3)c3cccnc32)CC1
• InChI: InChI=1S/C27H29ClN4O.C26H27ClN4O.2CH4/c1-31-12-9-18(10-13-31)26-22-7-6-21(28)15-20(22)14-19(23-4-3-11-29-27(23)26)5-8-25(33)24-16-32(2)17-30-24;1-31-11-8-17(9-12-31)25-21-6-5-20(27)14-19(21)13-18(22-3-2-10-29-26(22)25)4-7-24(32)23-15-28-16-30-23;;/h3-4,6-7,11,14-18,26H,5,8-10,12-13H2,1-2H3;2-3,5-6,10,13-17,25H,4,7-9,11-12H2,1H3,(H,28,30);2*1H4
• InChIKey: AFKDZTKTNIOPHA-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.08
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane (CID 157097760) is 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane.

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

The canonical SMILES for 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane is C.C.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cn(C)cn3)c3cccnc32)CC1.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cnc[nH]3)c3cccnc32)CC1.

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

The InChIKey is AFKDZTKTNIOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O.C26H27ClN4O.2CH4/c1-31-12-9-18(10-13-31)26-22-7-6-21(28)15-20(22)14-19(23-4-3-11-29-27(23)26)5-8-25(33)24-16-32(2)17-30-24;1-31-11-8-17(9-12-31)25-21-6-5-20(27)14-19(21)13-18(22-3-2-10-29-26(22)25)4-7-24(32)23-15-28-16-30-23;;/h3-4,6-7,11,14-18,26H,5,8-10,12-13H2,1-2H3;2-3,5-6,10,13-17,25H,4,7-9,11-12H2,1H3,(H,28,30);2*1H4.

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

3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane has a molecular weight of 940.08 g/mol, XLogP of 12.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1H-imidazol-5-yl)propan-1-one;3-[13-chloro-2-(1-methylpiperidin-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-one;methane is sourced from PubChem (CID 157097760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).