5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione

C17H24N4O4 — CID 72898421

IUPAC5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C2
InChIInChI=1S/C17H24N4O4/c1-3-6-21-13-5-4-12(16(21)24)8-19(9-13)14(22)10-20-7-11(2)15(23)18-17(20)25/h7,12-13H,3-6,8-10H2,1-2H3,(H,18,23,25)/t12-,13+/m0/s1
InChIKeyPCAUHLZZGQPFLJ-QWHCGFSZSA-N
MW348.40 g/mol
LogP-0.30
Rot. Bonds4

About 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione

5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 72898421) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione
PubChem CID72898421
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C2
InChIInChI=1S/C17H24N4O4/c1-3-6-21-13-5-4-12(16(21)24)8-19(9-13)14(22)10-20-7-11(2)15(23)18-17(20)25/h7,12-13H,3-6,8-10H2,1-2H3,(H,18,23,25)/t12-,13+/m0/s1
InChIKeyPCAUHLZZGQPFLJ-QWHCGFSZSA-N
XLogP-0.30
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione (CID 72898421) is 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione is CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C2.
What is the InChIKey of 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione?
The InChIKey is PCAUHLZZGQPFLJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-3-6-21-13-5-4-12(16(21)24)8-19(9-13)14(22)10-20-7-11(2)15(23)18-17(20)25/h7,12-13H,3-6,8-10H2,1-2H3,(H,18,23,25)/t12-,13+/m0/s1.
What are the key properties of 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione?
5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 72898421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).