(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H22Br2N2O3 — CID 98164549

IUPAC(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C17H22Br2N2O3/c1-8(15(22)20-5-3-2-4-6-20)21-16(23)11-9-7-10(12(11)17(21)24)14(19)13(9)18/h8-14H,2-7H2,1H3/t8-,9+,10+,11+,12+,13-,14+/m1/s1
InChIKeyGZTZQEQSWBKTJG-VWBGDHHKSA-N
MW462.18 g/mol
LogP2.17
Rot. Bonds2

About (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98164549) has the molecular formula C17H22Br2N2O3 and a molecular weight of 462.18 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98164549
Molecular FormulaC17H22Br2N2O3
Molecular Weight462.18 g/mol
Exact Mass460.00
IUPAC Name(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C17H22Br2N2O3/c1-8(15(22)20-5-3-2-4-6-20)21-16(23)11-9-7-10(12(11)17(21)24)14(19)13(9)18/h8-14H,2-7H2,1H3/t8-,9+,10+,11+,12+,13-,14+/m1/s1
InChIKeyGZTZQEQSWBKTJG-VWBGDHHKSA-N
XLogP2.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98137740
(1S,2S,6R,7S,8S,10R)-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714851
4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18851895
(1R,2S,6S,7R,8S,10R)-4-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721774
(2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)propanamide
CID 124713104
(2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 124722386
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 98142855
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
(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
14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 18861810
(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124719960
3-(1-oxo-1-piperidin-1-ylpropan-2-yl)imidazolidine-2,4-dione
CID 113218073

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98164549) is (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is GZTZQEQSWBKTJG-VWBGDHHKSA-N. The full InChI is InChI=1S/C17H22Br2N2O3/c1-8(15(22)20-5-3-2-4-6-20)21-16(23)11-9-7-10(12(11)17(21)24)14(19)13(9)18/h8-14H,2-7H2,1H3/t8-,9+,10+,11+,12+,13-,14+/m1/s1.
What are the key properties of (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 462.18 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98164549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).