(2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate

C24H22BrN3O3 — CID 130401368

IUPAC(2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(COC(=O)[C@H]1C2CCC(C2)[C@@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)c1cccnc1
InChIInChI=1S/C24H22BrN3O3/c25-18-7-5-14(6-8-18)19-12-27-23(28-19)21-15-3-4-16(10-15)22(21)24(30)31-13-20(29)17-2-1-9-26-11-17/h1-2,5-9,11-12,15-16,21-22H,3-4,10,13H2,(H,27,28)/t15?,16?,21-,22-/m0/s1
InChIKeyGBHMAXXLCPWZCO-WZRIXLNXSA-N
MW480.36 g/mol
LogP4.79
Rot. Bonds6

About (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate

(2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130401368) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID130401368
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC Name(2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(COC(=O)[C@H]1C2CCC(C2)[C@@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)c1cccnc1
InChIInChI=1S/C24H22BrN3O3/c25-18-7-5-14(6-8-18)19-12-27-23(28-19)21-15-3-4-16(10-15)22(21)24(30)31-13-20(29)17-2-1-9-26-11-17/h1-2,5-9,11-12,15-16,21-22H,3-4,10,13H2,(H,27,28)/t15?,16?,21-,22-/m0/s1
InChIKeyGBHMAXXLCPWZCO-WZRIXLNXSA-N
XLogP4.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate (CID 130401368) is (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate is O=C(COC(=O)[C@H]1C2CCC(C2)[C@@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)c1cccnc1.
What is the InChIKey of (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GBHMAXXLCPWZCO-WZRIXLNXSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c25-18-7-5-14(6-8-18)19-12-27-23(28-19)21-15-3-4-16(10-15)22(21)24(30)31-13-20(29)17-2-1-9-26-11-17/h1-2,5-9,11-12,15-16,21-22H,3-4,10,13H2,(H,27,28)/t15?,16?,21-,22-/m0/s1.
What are the key properties of (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate?
(2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 480.36 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130401368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).