1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione

C18H24N4O4 — CID 139474208

IUPAC1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cn1ccc(=O)[nH]c1=O)C2
InChIInChI=1S/C18H24N4O4/c1-12(2)5-8-22-14-4-3-13(17(22)25)9-21(10-14)16(24)11-20-7-6-15(23)19-18(20)26/h5-7,13-14H,3-4,8-11H2,1-2H3,(H,19,23,26)/t13-,14+/m1/s1
InChIKeyRUGILMQIHIEKNG-KGLIPLIRSA-N
MW360.41 g/mol
LogP-0.05
Rot. Bonds4

About 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione

1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 139474208) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID139474208
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cn1ccc(=O)[nH]c1=O)C2
InChIInChI=1S/C18H24N4O4/c1-12(2)5-8-22-14-4-3-13(17(22)25)9-21(10-14)16(24)11-20-7-6-15(23)19-18(20)26/h5-7,13-14H,3-4,8-11H2,1-2H3,(H,19,23,26)/t13-,14+/m1/s1
InChIKeyRUGILMQIHIEKNG-KGLIPLIRSA-N
XLogP-0.05
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 139474208) is 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione is CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cn1ccc(=O)[nH]c1=O)C2.
What is the InChIKey of 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is RUGILMQIHIEKNG-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(2)5-8-22-14-4-3-13(17(22)25)9-21(10-14)16(24)11-20-7-6-15(23)19-18(20)26/h5-7,13-14H,3-4,8-11H2,1-2H3,(H,19,23,26)/t13-,14+/m1/s1.
What are the key properties of 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 360.41 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 139474208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).