N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid

C30H33BClN3O2 — CID 59883329

About N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid

N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid (PubChem CID 59883329) has the molecular formula C30H33BClN3O2 and a molecular weight of 513.88 g/mol. Its IUPAC name is N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid
• PubChem CID: 59883329
• Molecular Formula: C30H33BClN3O2
• Molecular Weight: 513.88 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid
• SMILES: CB(O)N[C@@H](Cc1ccc(C)cc1)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C30H33BClN3O2/c1-20-5-7-21(8-6-20)18-27(34-31(2)37)30(36)35-16-13-22(14-17-35)28-26-12-11-25(32)19-24(26)10-9-23-4-3-15-33-29(23)28/h3-8,11-12,15,19,27,34,37H,9-10,13-14,16-18H2,1-2H3/t27-/m0/s1
• InChIKey: HHLYKOKGMJBVJM-MHZLTWQESA-N
• XLogP: 4.88
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid?

The IUPAC name of N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid (CID 59883329) is N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid.

What is the SMILES notation for N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid?

The canonical SMILES for N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid is CB(O)N[C@@H](Cc1ccc(C)cc1)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid?

The InChIKey is HHLYKOKGMJBVJM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33BClN3O2/c1-20-5-7-21(8-6-20)18-27(34-31(2)37)30(36)35-16-13-22(14-17-35)28-26-12-11-25(32)19-24(26)10-9-23-4-3-15-33-29(23)28/h3-8,11-12,15,19,27,34,37H,9-10,13-14,16-18H2,1-2H3/t27-/m0/s1.

What are the key properties of N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid?

N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid has a molecular weight of 513.88 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 59883329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).