acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H19N5O5 — CID 155972209

IUPACacetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(=O)O.O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cn3cccnc3n1)C2
InChIInChI=1S/C14H15N5O3.C2H4O2/c20-12-9-4-19(5-10(16-12)8-22-7-9)13(21)11-6-18-3-1-2-15-14(18)17-11;1-2(3)4/h1-3,6,9-10H,4-5,7-8H2,(H,16,20);1H3,(H,3,4)/t9-,10+;/m1./s1
InChIKeyGLIGRHRQDQESPN-UXQCFNEQSA-N
MW361.36 g/mol
LogP-0.59
Rot. Bonds1

About acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155972209) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Nameacetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155972209
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Nameacetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(=O)O.O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cn3cccnc3n1)C2
InChIInChI=1S/C14H15N5O3.C2H4O2/c20-12-9-4-19(5-10(16-12)8-22-7-9)13(21)11-6-18-3-1-2-15-14(18)17-11;1-2(3)4/h1-3,6,9-10H,4-5,7-8H2,(H,16,20);1H3,(H,3,4)/t9-,10+;/m1./s1
InChIKeyGLIGRHRQDQESPN-UXQCFNEQSA-N
XLogP-0.59
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

azepan-1-yl(imidazo[1,2-a]pyrimidin-2-yl)methanone
CID 94146892
(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912818
(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70757427
(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371770
[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 95767978
(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155918769
(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914525
[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 95188191
(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505590
(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70771683
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 124695711
2-[1-(imidazo[1,2-a]pyrimidine-2-carbonyl)piperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 92633913

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155972209) is acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CC(=O)O.O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cn3cccnc3n1)C2.
What is the InChIKey of acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is GLIGRHRQDQESPN-UXQCFNEQSA-N. The full InChI is InChI=1S/C14H15N5O3.C2H4O2/c20-12-9-4-19(5-10(16-12)8-22-7-9)13(21)11-6-18-3-1-2-15-14(18)17-11;1-2(3)4/h1-3,6,9-10H,4-5,7-8H2,(H,16,20);1H3,(H,3,4)/t9-,10+;/m1./s1.
What are the key properties of acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 361.36 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155972209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).