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

C19H26N4O4 — CID 72878444

IUPAC1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2
InChIInChI=1S/C19H26N4O4/c1-13(2)5-10-23-15-4-3-14(18(23)26)11-22(12-15)17(25)7-9-21-8-6-16(24)20-19(21)27/h5-6,8,14-15H,3-4,7,9-12H2,1-2H3,(H,20,24,27)/t14-,15+/m0/s1
InChIKeyWZLMZNPHIRDJBE-LSDHHAIUSA-N
MW374.44 g/mol
LogP0.34
Rot. Bonds5

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

1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 72878444) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID72878444
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2
InChIInChI=1S/C19H26N4O4/c1-13(2)5-10-23-15-4-3-14(18(23)26)11-22(12-15)17(25)7-9-21-8-6-16(24)20-19(21)27/h5-6,8,14-15H,3-4,7,9-12H2,1-2H3,(H,20,24,27)/t14-,15+/m0/s1
InChIKeyWZLMZNPHIRDJBE-LSDHHAIUSA-N
XLogP0.34
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.34
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-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 72878444) is 1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2.
What is the InChIKey of 1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is WZLMZNPHIRDJBE-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-13(2)5-10-23-15-4-3-14(18(23)26)11-22(12-15)17(25)7-9-21-8-6-16(24)20-19(21)27/h5-6,8,14-15H,3-4,7,9-12H2,1-2H3,(H,20,24,27)/t14-,15+/m0/s1.
What are the key properties of 1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 374.44 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 72878444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).