2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one

C28H32Br2N2O2 — CID 59951856

About 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one

2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one (PubChem CID 59951856) has the molecular formula C28H32Br2N2O2 and a molecular weight of 588.38 g/mol. Its IUPAC name is 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one
• PubChem CID: 59951856
• Molecular Formula: C28H32Br2N2O2
• Molecular Weight: 588.38 g/mol
• Exact Mass: 586.08
• IUPAC Name: 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one
• SMILES: Cc1cc(Br)c2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCN(C(=O)CC2CCCCC2=O)CC1
• InChI: InChI=1S/C28H32Br2N2O2/c1-17-12-20-6-7-21-14-22(29)16-31-28(21)27(26(20)23(30)13-17)18-8-10-32(11-9-18)25(34)15-19-4-2-3-5-24(19)33/h12-14,16,18-19,27H,2-11,15H2,1H3/t19?,27-/m1/s1
• InChIKey: TXHZCZNRUVSFTC-MLARANPPSA-N
• XLogP: 6.53
• TPSA: 50.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.38
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one?

The IUPAC name of 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one (CID 59951856) is 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one.

What is the SMILES notation for 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one?

The canonical SMILES for 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one is Cc1cc(Br)c2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCN(C(=O)CC2CCCCC2=O)CC1.

What is the InChIKey of 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one?

The InChIKey is TXHZCZNRUVSFTC-MLARANPPSA-N. The full InChI is InChI=1S/C28H32Br2N2O2/c1-17-12-20-6-7-21-14-22(29)16-31-28(21)27(26(20)23(30)13-17)18-8-10-32(11-9-18)25(34)15-19-4-2-3-5-24(19)33/h12-14,16,18-19,27H,2-11,15H2,1H3/t19?,27-/m1/s1.

What are the key properties of 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one?

2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one has a molecular weight of 588.38 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(2R)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexan-1-one is sourced from PubChem (CID 59951856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).