ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C24H28N2O4 — CID 164690701

IUPACethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)cc(C)n1C
InChIInChI=1S/C24H28N2O4/c1-4-30-23(29)24(14-17-8-6-5-7-9-17)15-18-10-11-21(24)26(18)22(28)20-13-19(27)12-16(2)25(20)3/h5-9,12-13,18,21H,4,10-11,14-15H2,1-3H3/t18-,21+,24+/m1/s1
InChIKeyWQETWEDTAIYMPI-ZHRMCQFGSA-N
MW408.50 g/mol
LogP2.86
Rot. Bonds5

About ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164690701) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164690701
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nameethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)cc(C)n1C
InChIInChI=1S/C24H28N2O4/c1-4-30-23(29)24(14-17-8-6-5-7-9-17)15-18-10-11-21(24)26(18)22(28)20-13-19(27)12-16(2)25(20)3/h5-9,12-13,18,21H,4,10-11,14-15H2,1-3H3/t18-,21+,24+/m1/s1
InChIKeyWQETWEDTAIYMPI-ZHRMCQFGSA-N
XLogP2.86
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688822
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-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
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-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688690
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1S,2S,4R)-2-benzyl-7-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694471
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-(2-oxo-2-piperazin-1-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165421038
(1R,2R,4S)-2-benzyl-7-(4-methoxy-2-methylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146046473

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164690701) is ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)cc(C)n1C.
What is the InChIKey of ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WQETWEDTAIYMPI-ZHRMCQFGSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-30-23(29)24(14-17-8-6-5-7-9-17)15-18-10-11-21(24)26(18)22(28)20-13-19(27)12-16(2)25(20)3/h5-9,12-13,18,21H,4,10-11,14-15H2,1-3H3/t18-,21+,24+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164690701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).