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

C20H30N4O4 — CID 158934396

IUPACmethane;1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESC.CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2
InChIInChI=1S/C19H26N4O4.CH4/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);1H4/t14-,15+;/m1./s1
InChIKeyJJLUWQRJQITDJU-LIOBNPLQSA-N
MW390.48 g/mol
LogP0.98
Rot. Bonds5

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

methane;1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 158934396) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is methane;1-[3-[(1R,5S)-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 Namemethane;1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID158934396
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Namemethane;1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESC.CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2
InChIInChI=1S/C19H26N4O4.CH4/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);1H4/t14-,15+;/m1./s1
InChIKeyJJLUWQRJQITDJU-LIOBNPLQSA-N
XLogP0.98
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methane;1-[3-[(1R,5S)-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 methane;1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 158934396) is methane;1-[3-[(1R,5S)-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 methane;1-[3-[(1R,5S)-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 methane;1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is C.CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2.
What is the InChIKey of methane;1-[3-[(1R,5S)-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 JJLUWQRJQITDJU-LIOBNPLQSA-N. The full InChI is InChI=1S/C19H26N4O4.CH4/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);1H4/t14-,15+;/m1./s1.
What are the key properties of methane;1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
methane;1-[3-[(1R,5S)-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 390.48 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[3-[(1R,5S)-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 158934396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).