(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C23H26N2O3 — CID 146038858

IUPAC(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(CC(=O)N2[C@H]3CC[C@@H]2[C@](Cc2ccccc2)(C(=O)O)C3)cc(C)n1
InChIInChI=1S/C23H26N2O3/c1-15-10-18(11-16(2)24-15)12-21(26)25-19-8-9-20(25)23(14-19,22(27)28)13-17-6-4-3-5-7-17/h3-7,10-11,19-20H,8-9,12-14H2,1-2H3,(H,27,28)/t19-,20+,23+/m0/s1
InChIKeyAWNMQALPSISFOZ-MIZPHKNDSA-N
MW378.47 g/mol
LogP3.32
Rot. Bonds5

About (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146038858) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146038858
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(CC(=O)N2[C@H]3CC[C@@H]2[C@](Cc2ccccc2)(C(=O)O)C3)cc(C)n1
InChIInChI=1S/C23H26N2O3/c1-15-10-18(11-16(2)24-15)12-21(26)25-19-8-9-20(25)23(14-19,22(27)28)13-17-6-4-3-5-7-17/h3-7,10-11,19-20H,8-9,12-14H2,1-2H3,(H,27,28)/t19-,20+,23+/m0/s1
InChIKeyAWNMQALPSISFOZ-MIZPHKNDSA-N
XLogP3.32
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146043956
(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146037960
(1R,2R,4S)-2-benzyl-7-(4-methoxy-2-methylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146046473
(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154564383
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 154923354
1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone
CID 167908644
(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039170
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 (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-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690701

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146038858) is (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(CC(=O)N2[C@H]3CC[C@@H]2[C@](Cc2ccccc2)(C(=O)O)C3)cc(C)n1.
What is the InChIKey of (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AWNMQALPSISFOZ-MIZPHKNDSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15-10-18(11-16(2)24-15)12-21(26)25-19-8-9-20(25)23(14-19,22(27)28)13-17-6-4-3-5-7-17/h3-7,10-11,19-20H,8-9,12-14H2,1-2H3,(H,27,28)/t19-,20+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146038858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).