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

C17H21N5O3 — CID 70757427

IUPAC(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cn3cccnc3n1)C2
InChIInChI=1S/C17H21N5O3/c1-25-8-7-22-13-4-3-12(15(22)23)9-21(10-13)16(24)14-11-20-6-2-5-18-17(20)19-14/h2,5-6,11-13H,3-4,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyIZUHYBAGVRMENQ-QWHCGFSZSA-N
MW343.39 g/mol
LogP0.44
Rot. Bonds4

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

(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70757427) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70757427
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cn3cccnc3n1)C2
InChIInChI=1S/C17H21N5O3/c1-25-8-7-22-13-4-3-12(15(22)23)9-21(10-13)16(24)14-11-20-6-2-5-18-17(20)19-14/h2,5-6,11-13H,3-4,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyIZUHYBAGVRMENQ-QWHCGFSZSA-N
XLogP0.44
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138153
(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
5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
CID 74245789
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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70757427) is (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cn3cccnc3n1)C2.
What is the InChIKey of (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is IZUHYBAGVRMENQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-8-7-22-13-4-3-12(15(22)23)9-21(10-13)16(24)14-11-20-6-2-5-18-17(20)19-14/h2,5-6,11-13H,3-4,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 343.39 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70757427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).