N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide

C28H32Br2ClN3O2 — CID 59951859

About N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide

N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide (PubChem CID 59951859) has the molecular formula C28H32Br2ClN3O2 and a molecular weight of 637.84 g/mol. Its IUPAC name is N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide
• PubChem CID: 59951859
• Molecular Formula: C28H32Br2ClN3O2
• Molecular Weight: 637.84 g/mol
• Exact Mass: 635.05
• IUPAC Name: N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(C(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
• InChI: InChI=1S/C28H32Br2ClN3O2/c1-16(35)33-23-6-4-18(5-7-23)28(36)34-10-8-17(9-11-34)26-25-19(13-22(31)14-24(25)30)2-3-20-12-21(29)15-32-27(20)26/h12-15,17-18,23,26H,2-11H2,1H3,(H,33,35)/t18?,23?,26-/m1/s1
• InChIKey: LFRZRBCUCDZMNB-YXGQNDMDSA-N
• XLogP: 6.42
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.84
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide?

The IUPAC name of N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide (CID 59951859) is N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide.

What is the SMILES notation for N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide?

The canonical SMILES for N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide is CC(=O)NC1CCC(C(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.

What is the InChIKey of N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide?

The InChIKey is LFRZRBCUCDZMNB-YXGQNDMDSA-N. The full InChI is InChI=1S/C28H32Br2ClN3O2/c1-16(35)33-23-6-4-18(5-7-23)28(36)34-10-8-17(9-11-34)26-25-19(13-22(31)14-24(25)30)2-3-20-12-21(29)15-32-27(20)26/h12-15,17-18,23,26H,2-11H2,1H3,(H,33,35)/t18?,23?,26-/m1/s1.

What are the key properties of N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide?

N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide has a molecular weight of 637.84 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide is sourced from PubChem (CID 59951859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).