(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C32H28Br4N2O6 — CID 124772580

IUPAC(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C32H28Br4N2O6/c1-43-19-7-11(3-5-17(19)37-29(39)21-13-9-14(22(21)30(37)40)26(34)25(13)33)12-4-6-18(20(8-12)44-2)38-31(41)23-15-10-16(24(23)32(38)42)28(36)27(15)35/h3-8,13-16,21-28H,9-10H2,1-2H3/t13-,14-,15-,16-,21-,22+,23-,24+,25-,26+,27-,28+/m1/s1
InChIKeyZGTOLWFJKMXNQF-HHDZHVRDSA-N
MW856.20 g/mol
LogP5.94
Rot. Bonds5

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

(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124772580) has the molecular formula C32H28Br4N2O6 and a molecular weight of 856.20 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124772580
Molecular FormulaC32H28Br4N2O6
Molecular Weight856.20 g/mol
Exact Mass851.87
IUPAC Name(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C32H28Br4N2O6/c1-43-19-7-11(3-5-17(19)37-29(39)21-13-9-14(22(21)30(37)40)26(34)25(13)33)12-4-6-18(20(8-12)44-2)38-31(41)23-15-10-16(24(23)32(38)42)28(36)27(15)35/h3-8,13-16,21-28H,9-10H2,1-2H3/t13-,14-,15-,16-,21-,22+,23-,24+,25-,26+,27-,28+/m1/s1
InChIKeyZGTOLWFJKMXNQF-HHDZHVRDSA-N
XLogP5.94
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.20
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124772580) is (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is COc1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZGTOLWFJKMXNQF-HHDZHVRDSA-N. The full InChI is InChI=1S/C32H28Br4N2O6/c1-43-19-7-11(3-5-17(19)37-29(39)21-13-9-14(22(21)30(37)40)26(34)25(13)33)12-4-6-18(20(8-12)44-2)38-31(41)23-15-10-16(24(23)32(38)42)28(36)27(15)35/h3-8,13-16,21-28H,9-10H2,1-2H3/t13-,14-,15-,16-,21-,22+,23-,24+,25-,26+,27-,28+/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 856.20 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124772580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).