(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H23N5O3 — CID 74231868

IUPAC(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cnc(-c3ccncc3)nc1)C2
InChIInChI=1S/C20H23N5O3/c1-28-9-8-25-17-3-2-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-4-6-21-7-5-14/h4-7,10-11,15,17H,2-3,8-9,12-13H2,1H3/t15-,17+/m0/s1
InChIKeyGOPNVGOZTCVTKK-DOTOQJQBSA-N
MW381.44 g/mol
LogP1.25
Rot. Bonds5

About (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 74231868) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID74231868
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cnc(-c3ccncc3)nc1)C2
InChIInChI=1S/C20H23N5O3/c1-28-9-8-25-17-3-2-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-4-6-21-7-5-14/h4-7,10-11,15,17H,2-3,8-9,12-13H2,1H3/t15-,17+/m0/s1
InChIKeyGOPNVGOZTCVTKK-DOTOQJQBSA-N
XLogP1.25
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5S)-6-(2-methoxyethyl)-3-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111053
(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
(1S,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781896
(1R,5S)-6-(2-methoxyethyl)-3-(5-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134120
(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138153
5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
CID 74245789
(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70757427
(1S,5R)-3-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74230137
(1R,5S)-6-(2-methoxyethyl)-3-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118139
(1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70780167
(1R,5S)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129110
(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111774

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 74231868) is (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cnc(-c3ccncc3)nc1)C2.
What is the InChIKey of (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is GOPNVGOZTCVTKK-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-28-9-8-25-17-3-2-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-4-6-21-7-5-14/h4-7,10-11,15,17H,2-3,8-9,12-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 381.44 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 74231868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).