1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione

C18H24N4O4 — CID 70725866

IUPAC1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cn(C)c(=O)[nH]c1=O)C2
InChIInChI=1S/C18H24N4O4/c1-11(2)6-7-22-13-5-4-12(16(22)24)8-21(9-13)17(25)14-10-20(3)18(26)19-15(14)23/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,19,23,26)/t12-,13+/m0/s1
InChIKeyQFUWBLMKTDXNLD-QWHCGFSZSA-N
MW360.41 g/mol
LogP0.10
Rot. Bonds3

About 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione

1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione (PubChem CID 70725866) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione
PubChem CID70725866
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cn(C)c(=O)[nH]c1=O)C2
InChIInChI=1S/C18H24N4O4/c1-11(2)6-7-22-13-5-4-12(16(22)24)8-21(9-13)17(25)14-10-20(3)18(26)19-15(14)23/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,19,23,26)/t12-,13+/m0/s1
InChIKeyQFUWBLMKTDXNLD-QWHCGFSZSA-N
XLogP0.10
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.10
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-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione (CID 70725866) is 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cn(C)c(=O)[nH]c1=O)C2.
What is the InChIKey of 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione?
The InChIKey is QFUWBLMKTDXNLD-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11(2)6-7-22-13-5-4-12(16(22)24)8-21(9-13)17(25)14-10-20(3)18(26)19-15(14)23/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,19,23,26)/t12-,13+/m0/s1.
What are the key properties of 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione?
1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione has a molecular weight of 360.41 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70725866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).