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

C25H31Br2NO4 — CID 124715668

IUPAC[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1
InChIInChI=1S/C25H31Br2NO4/c1-2-3-4-5-6-7-8-9-19(29)32-16-12-10-15(11-13-16)28-24(30)20-17-14-18(21(20)25(28)31)23(27)22(17)26/h10-13,17-18,20-23H,2-9,14H2,1H3/t17-,18-,20-,21-,22-,23+/m1/s1
InChIKeyPHJRZLMQTWPBTR-ZOGCLFRTSA-N
MW569.33 g/mol
LogP6.01
Rot. Bonds10

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

[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate (PubChem CID 124715668) has the molecular formula C25H31Br2NO4 and a molecular weight of 569.33 g/mol. Its IUPAC name is [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
PubChem CID124715668
Molecular FormulaC25H31Br2NO4
Molecular Weight569.33 g/mol
Exact Mass567.06
IUPAC Name[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1
InChIInChI=1S/C25H31Br2NO4/c1-2-3-4-5-6-7-8-9-19(29)32-16-12-10-15(11-13-16)28-24(30)20-17-14-18(21(20)25(28)31)23(27)22(17)26/h10-13,17-18,20-23H,2-9,14H2,1H3/t17-,18-,20-,21-,22-,23+/m1/s1
InChIKeyPHJRZLMQTWPBTR-ZOGCLFRTSA-N
XLogP6.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.33
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 6566918
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
CID 3119391
[4-[(1R,2R,6S,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725383
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate
CID 124719415
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate
CID 3119390
[3-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725355
[3-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate
CID 124718246
[4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate
CID 124723965
butyl 4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98277176
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
CID 3742273
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] octanoate
CID 3732888
pentyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 4147724

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate?
The IUPAC name of [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate (CID 124715668) is [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate.
What is the SMILES notation for [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate?
The canonical SMILES for [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1.
What is the InChIKey of [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate?
The InChIKey is PHJRZLMQTWPBTR-ZOGCLFRTSA-N. The full InChI is InChI=1S/C25H31Br2NO4/c1-2-3-4-5-6-7-8-9-19(29)32-16-12-10-15(11-13-16)28-24(30)20-17-14-18(21(20)25(28)31)23(27)22(17)26/h10-13,17-18,20-23H,2-9,14H2,1H3/t17-,18-,20-,21-,22-,23+/m1/s1.
What are the key properties of [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate?
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate has a molecular weight of 569.33 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate is sourced from PubChem (CID 124715668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).