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

C20H28N4O3 — CID 70780167

IUPAC(1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(c1ncccc1C(=O)N1CCCC1)C2
InChIInChI=1S/C20H28N4O3/c1-27-12-11-24-16-7-6-15(19(24)25)13-23(14-16)18-17(5-4-8-21-18)20(26)22-9-2-3-10-22/h4-5,8,15-16H,2-3,6-7,9-14H2,1H3/t15-,16+/m0/s1
InChIKeyNKIDSLRVFJITHY-JKSUJKDBSA-N
MW372.47 g/mol
LogP1.39
Rot. Bonds5

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

(1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70780167) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70780167
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(c1ncccc1C(=O)N1CCCC1)C2
InChIInChI=1S/C20H28N4O3/c1-27-12-11-24-16-7-6-15(19(24)25)13-23(14-16)18-17(5-4-8-21-18)20(26)22-9-2-3-10-22/h4-5,8,15-16H,2-3,6-7,9-14H2,1H3/t15-,16+/m0/s1
InChIKeyNKIDSLRVFJITHY-JKSUJKDBSA-N
XLogP1.39
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129110
(1S,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781896
4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
CID 72889988
piperidin-1-yl-[2-(3-pyridin-4-ylazetidin-1-yl)-3-pyridinyl]methanone
CID 56865869
(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70757427
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)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(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-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138153
3-(6-cyclopropylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604111
[2-[4-(2-methoxyphenyl)piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134700249

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70780167) is (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(c1ncccc1C(=O)N1CCCC1)C2.
What is the InChIKey of (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is NKIDSLRVFJITHY-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-27-12-11-24-16-7-6-15(19(24)25)13-23(14-16)18-17(5-4-8-21-18)20(26)22-9-2-3-10-22/h4-5,8,15-16H,2-3,6-7,9-14H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 372.47 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70780167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).