1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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

C₅₈H₇₂Cl₂N₈O₂ — CID 158784930

About 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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

1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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 158784930) has the molecular formula C₅₈H₇₂Cl₂N₈O₂ and a molecular weight of 984.17 g/mol. Its IUPAC name is 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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: 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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: 158784930
• Molecular Formula: C₅₈H₇₂Cl₂N₈O₂
• Molecular Weight: 984.17 g/mol
• Exact Mass: 982.52
• IUPAC Name: 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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.CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(C)CC2)c2ncccc21)c1cn(C)cn1.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cn(C)cn3)c3cccnc32)CC1
• InChI: InChI=1S/C29H35ClN4O.C27H29ClN4O.2CH4/c1-4-29(35,26-18-34(3)19-32-26)12-9-21-16-22-17-23(30)7-8-24(22)27(20-10-14-33(2)15-11-20)28-25(21)6-5-13-31-28;1-31-12-9-18(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;;/h5-8,13,16-20,27,35H,4,9-12,14-15H2,1-3H3;3-4,6-7,11,14-18,26H,5,8-10,12-13H2,1-2H3;2*1H4
• InChIKey: IROBTKIGIYUMTR-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 105.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.17
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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 158784930) is 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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.CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(C)CC2)c2ncccc21)c1cn(C)cn1.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cn(C)cn3)c3cccnc32)CC1.

What is the InChIKey of 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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 IROBTKIGIYUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O.C27H29ClN4O.2CH4/c1-4-29(35,26-18-34(3)19-32-26)12-9-21-16-22-17-23(30)7-8-24(22)27(20-10-14-33(2)15-11-20)28-25(21)6-5-13-31-28;1-31-12-9-18(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;;/h5-8,13,16-20,27,35H,4,9-12,14-15H2,1-3H3;3-4,6-7,11,14-18,26H,5,8-10,12-13H2,1-2H3;2*1H4.

What are the key properties of 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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?

1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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 984.17 g/mol, XLogP of 12.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol;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 158784930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158784930 — identifiers, structure, computed properties (public domain)

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