[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C26H31Br2NO4 — CID 124894031

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H31Br2NO4/c1-12(2)16-9-4-13(3)10-19(16)33-26(32)14-5-7-15(8-6-14)29-24(30)20-17-11-18(21(20)25(29)31)23(28)22(17)27/h5-8,12-13,16-23H,4,9-11H2,1-3H3/t13-,16-,17-,18+,19-,20+,21-,22+,23+/m1/s1
InChIKeyARVQVDZJCBAPMF-LLLLNNDDSA-N
MW581.35 g/mol
LogP5.59
Rot. Bonds4

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 124894031) has the molecular formula C26H31Br2NO4 and a molecular weight of 581.35 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID124894031
Molecular FormulaC26H31Br2NO4
Molecular Weight581.35 g/mol
Exact Mass579.06
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H31Br2NO4/c1-12(2)16-9-4-13(3)10-19(16)33-26(32)14-5-7-15(8-6-14)29-24(30)20-17-11-18(21(20)25(29)31)23(28)22(17)27/h5-8,12-13,16-23H,4,9-11H2,1-3H3/t13-,16-,17-,18+,19-,20+,21-,22+,23+/m1/s1
InChIKeyARVQVDZJCBAPMF-LLLLNNDDSA-N
XLogP5.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.35
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124718049
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11894330
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 11880971
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23912067
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 124894031) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(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 [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is ARVQVDZJCBAPMF-LLLLNNDDSA-N. The full InChI is InChI=1S/C26H31Br2NO4/c1-12(2)16-9-4-13(3)10-19(16)33-26(32)14-5-7-15(8-6-14)29-24(30)20-17-11-18(21(20)25(29)31)23(28)22(17)27/h5-8,12-13,16-23H,4,9-11H2,1-3H3/t13-,16-,17-,18+,19-,20+,21-,22+,23+/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 581.35 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 124894031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).