(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C21H22Br2N2O3 — CID 98339227

About (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98339227) has the molecular formula C21H22Br2N2O3 and a molecular weight of 510.23 g/mol. Its IUPAC name is (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 98339227
• Molecular Formula: C21H22Br2N2O3
• Molecular Weight: 510.23 g/mol
• Exact Mass: 508.00
• IUPAC Name: (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1)N1CCCCC1
• InChI: InChI=1S/C21H22Br2N2O3/c22-17-13-10-14(18(17)23)16-15(13)20(27)25(21(16)28)12-6-4-11(5-7-12)19(26)24-8-2-1-3-9-24/h4-7,13-18H,1-3,8-10H2/t13-,14-,15-,16-,17-,18+/m1/s1
• InChIKey: ITQBKQYPKGRVKC-KKFZBWNWSA-N
• XLogP: 3.60
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.23
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The IUPAC name of (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98339227) is (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

What is the SMILES notation for (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The canonical SMILES for (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1)N1CCCCC1.

What is the InChIKey of (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The InChIKey is ITQBKQYPKGRVKC-KKFZBWNWSA-N. The full InChI is InChI=1S/C21H22Br2N2O3/c22-17-13-10-14(18(17)23)16-15(13)20(27)25(21(16)28)12-6-4-11(5-7-12)19(26)24-8-2-1-3-9-24/h4-7,13-18H,1-3,8-10H2/t13-,14-,15-,16-,17-,18+/m1/s1.

What are the key properties of (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 510.23 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98339227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).