(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H24N4O3 — CID 133138153

IUPAC(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cccc(-n3cccn3)c1)C2
InChIInChI=1S/C20H24N4O3/c1-27-11-10-23-18-7-6-16(20(23)26)13-22(14-18)19(25)15-4-2-5-17(12-15)24-9-3-8-21-24/h2-5,8-9,12,16,18H,6-7,10-11,13-14H2,1H3/t16-,18+/m1/s1
InChIKeyMBRNRLQUWNGCPE-AEFFLSMTSA-N
MW368.44 g/mol
LogP1.58
Rot. Bonds5

About (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133138153) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133138153
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cccc(-n3cccn3)c1)C2
InChIInChI=1S/C20H24N4O3/c1-27-11-10-23-18-7-6-16(20(23)26)13-22(14-18)19(25)15-4-2-5-17(12-15)24-9-3-8-21-24/h2-5,8-9,12,16,18H,6-7,10-11,13-14H2,1H3/t16-,18+/m1/s1
InChIKeyMBRNRLQUWNGCPE-AEFFLSMTSA-N
XLogP1.58
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(1S,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781896
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-(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-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111053
(1R,5S)-6-(2-methoxyethyl)-3-(5-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134120
(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70757427
(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)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74250417
(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
3-(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156607240
(3-pyrazol-1-ylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70745005

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133138153) is (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cccc(-n3cccn3)c1)C2.
What is the InChIKey of (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is MBRNRLQUWNGCPE-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-27-11-10-23-18-7-6-16(20(23)26)13-22(14-18)19(25)15-4-2-5-17(12-15)24-9-3-8-21-24/h2-5,8-9,12,16,18H,6-7,10-11,13-14H2,1H3/t16-,18+/m1/s1.
What are the key properties of (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 368.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133138153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).