(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H24N4O4 — CID 155496219

IUPAC(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)c1C
InChIInChI=1S/C17H24N4O4/c1-10-16(12(3)22)11(2)21(19-10)5-4-15(23)20-6-13-8-25-9-14(7-20)18-17(13)24/h13-14H,4-9H2,1-3H3,(H,18,24)/t13-,14+/m1/s1
InChIKeyQKAPCOYAJMMDBJ-KGLIPLIRSA-N
MW348.40 g/mol
LogP0.07
Rot. Bonds4

About (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155496219) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155496219
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)c1C
InChIInChI=1S/C17H24N4O4/c1-10-16(12(3)22)11(2)21(19-10)5-4-15(23)20-6-13-8-25-9-14(7-20)18-17(13)24/h13-14H,4-9H2,1-3H3,(H,18,24)/t13-,14+/m1/s1
InChIKeyQKAPCOYAJMMDBJ-KGLIPLIRSA-N
XLogP0.07
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 118794987
4-[1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136967921
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one
CID 118767642
(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505978
(1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 163306087
(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 157019764
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 166618342
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 95555940
4-oxo-4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-N-phenylbutanamide
CID 157020340
(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916994
3-[(3R,4S)-1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72927712
4-fluoro-N-[3-oxo-3-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propyl]benzamide
CID 155919214

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155496219) is (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CC(=O)c1c(C)nn(CCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)c1C.
What is the InChIKey of (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is QKAPCOYAJMMDBJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-10-16(12(3)22)11(2)21(19-10)5-4-15(23)20-6-13-8-25-9-14(7-20)18-17(13)24/h13-14H,4-9H2,1-3H3,(H,18,24)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 348.40 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155496219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).