(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H29N3O2 — CID 133127552

IUPAC(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC1(C)C(C(=O)N2C[C@H]3CC[C@@H](C2)N(Cc2ccccn2)C3=O)C1(C)C
InChIInChI=1S/C21H29N3O2/c1-20(2)17(21(20,3)4)19(26)23-11-14-8-9-16(13-23)24(18(14)25)12-15-7-5-6-10-22-15/h5-7,10,14,16-17H,8-9,11-13H2,1-4H3/t14-,16+/m1/s1
InChIKeyGQVTXTSGRVACRJ-ZBFHGGJFSA-N
MW355.48 g/mol
LogP2.71
Rot. Bonds3

About (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133127552) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133127552
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC1(C)C(C(=O)N2C[C@H]3CC[C@@H](C2)N(Cc2ccccn2)C3=O)C1(C)C
InChIInChI=1S/C21H29N3O2/c1-20(2)17(21(20,3)4)19(26)23-11-14-8-9-16(13-23)24(18(14)25)12-15-7-5-6-10-22-15/h5-7,10,14,16-17H,8-9,11-13H2,1-4H3/t14-,16+/m1/s1
InChIKeyGQVTXTSGRVACRJ-ZBFHGGJFSA-N
XLogP2.71
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1R,5S)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129538
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858115
(1R,5S)-3-(5-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164636275
(1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72857047
3-[2-oxo-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]-1,3-oxazolidin-2-one
CID 133118365
(1S,5R)-3-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72891410
(1R,5S)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133119338
(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70787459
(1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70704265
(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748076
(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779795
(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775009

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133127552) is (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CC1(C)C(C(=O)N2C[C@H]3CC[C@@H](C2)N(Cc2ccccn2)C3=O)C1(C)C.
What is the InChIKey of (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is GQVTXTSGRVACRJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-20(2)17(21(20,3)4)19(26)23-11-14-8-9-16(13-23)24(18(14)25)12-15-7-5-6-10-22-15/h5-7,10,14,16-17H,8-9,11-13H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 355.48 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133127552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).