5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione

C18H24N4O4 — CID 72876229

IUPAC5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCn1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]c1=O
InChIInChI=1S/C18H24N4O4/c1-20-10-14(15(23)19-18(20)26)17(25)21-8-12-5-6-13(9-21)22(16(12)24)7-11-3-2-4-11/h10-13H,2-9H2,1H3,(H,19,23,26)/t12-,13+/m0/s1
InChIKeyZWZVMIDTHZGIHU-QWHCGFSZSA-N
MW360.41 g/mol
LogP-0.06
Rot. Bonds3

About 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione

5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione (PubChem CID 72876229) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione
PubChem CID72876229
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCn1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]c1=O
InChIInChI=1S/C18H24N4O4/c1-20-10-14(15(23)19-18(20)26)17(25)21-8-12-5-6-13(9-21)22(16(12)24)7-11-3-2-4-11/h10-13H,2-9H2,1H3,(H,19,23,26)/t12-,13+/m0/s1
InChIKeyZWZVMIDTHZGIHU-QWHCGFSZSA-N
XLogP-0.06
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 ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70720042
6-[(1R,5S)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133117171
(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125159
(1R,5S)-6-(cyclobutylmethyl)-3-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 137247626
(1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748550
(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70752148
(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133116304
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 72863080
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70730780
1-methyl-5-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 97282923

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione (CID 72876229) is 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione is Cn1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is ZWZVMIDTHZGIHU-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-20-10-14(15(23)19-18(20)26)17(25)21-8-12-5-6-13(9-21)22(16(12)24)7-11-3-2-4-11/h10-13H,2-9H2,1H3,(H,19,23,26)/t12-,13+/m0/s1.
What are the key properties of 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione?
5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 360.41 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 72876229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).