ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C22H29N3O2 — CID 146045659

IUPACethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cnc(C)n1C
InChIInChI=1S/C22H29N3O2/c1-4-27-21(26)22(12-17-8-6-5-7-9-17)13-18-10-11-20(22)25(18)15-19-14-23-16(2)24(19)3/h5-9,14,18,20H,4,10-13,15H2,1-3H3/t18-,20+,22+/m0/s1
InChIKeyGKRDJQGBEVSKKG-CZTZKLFOSA-N
MW367.49 g/mol
LogP3.26
Rot. Bonds6

About ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146045659) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146045659
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nameethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cnc(C)n1C
InChIInChI=1S/C22H29N3O2/c1-4-27-21(26)22(12-17-8-6-5-7-9-17)13-18-10-11-20(22)25(18)15-19-14-23-16(2)24(19)3/h5-9,14,18,20H,4,10-13,15H2,1-3H3/t18-,20+,22+/m0/s1
InChIKeyGKRDJQGBEVSKKG-CZTZKLFOSA-N
XLogP3.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146046399
ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690701
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-2-piperazin-1-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165421038
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
ethyl (1S,2S,4R)-2-benzyl-7-(1,3-oxazole-5-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698893
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164689271
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688690
ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688822
ethyl (1R,2R,4S)-2-ethyl-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040504
ethyl (1S,2S,4R)-2-benzyl-7-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694471

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146045659) is ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cnc(C)n1C.
What is the InChIKey of ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GKRDJQGBEVSKKG-CZTZKLFOSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-4-27-21(26)22(12-17-8-6-5-7-9-17)13-18-10-11-20(22)25(18)15-19-14-23-16(2)24(19)3/h5-9,14,18,20H,4,10-13,15H2,1-3H3/t18-,20+,22+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146045659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).