(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C22H28N4O — CID 72913773

IUPAC(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3)cc1C
InChIInChI=1S/C22H28N4O/c1-16-6-8-19(11-17(16)2)24-22(27)26-13-18-7-9-21(15-26)25(12-18)14-20-5-3-4-10-23-20/h3-6,8,10-11,18,21H,7,9,12-15H2,1-2H3,(H,24,27)/t18-,21-/m1/s1
InChIKeyUCIFNYLKGKRAEY-WIYYLYMNSA-N
MW364.49 g/mol
LogP3.83
Rot. Bonds3

About (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 72913773) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID72913773
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3)cc1C
InChIInChI=1S/C22H28N4O/c1-16-6-8-19(11-17(16)2)24-22(27)26-13-18-7-9-21(15-26)25(12-18)14-20-5-3-4-10-23-20/h3-6,8,10-11,18,21H,7,9,12-15H2,1-2H3,(H,24,27)/t18-,21-/m1/s1
InChIKeyUCIFNYLKGKRAEY-WIYYLYMNSA-N
XLogP3.83
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-6-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 118770858
(2-methyl-1-benzofuran-5-yl)-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72934147
[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinolin-6-ylmethanone
CID 72898202
(2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119419
2-(2-chlorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72916775
2,3-dihydro-1H-inden-5-yl-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72855146
3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
CID 72895868
(1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70778530
(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72841840
N-(3,4-dimethylphenyl)-2-[(1R)-2-oxo-3-(pyridin-2-ylmethyl)-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056906
(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72891861
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 72913773) is (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is Cc1ccc(NC(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3)cc1C.
What is the InChIKey of (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is UCIFNYLKGKRAEY-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16-6-8-19(11-17(16)2)24-22(27)26-13-18-7-9-21(15-26)25(12-18)14-20-5-3-4-10-23-20/h3-6,8,10-11,18,21H,7,9,12-15H2,1-2H3,(H,24,27)/t18-,21-/m1/s1.
What are the key properties of (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 72913773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).