5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one

C20H22N4O3 — CID 72857451

IUPAC5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)c(=O)[nH]1
InChIInChI=1S/C20H22N4O3/c1-13-21-9-17(18(25)22-13)20(27)24-11-14-7-8-16(24)12-23(10-14)19(26)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,21,22,25)/t14-,16+/m0/s1
InChIKeyQLCSQGUDAONAGR-GOEBONIOSA-N
MW366.42 g/mol
LogP1.46
Rot. Bonds2

About 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 72857451) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID72857451
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)c(=O)[nH]1
InChIInChI=1S/C20H22N4O3/c1-13-21-9-17(18(25)22-13)20(27)24-11-14-7-8-16(24)12-23(10-14)19(26)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,21,22,25)/t14-,16+/m0/s1
InChIKeyQLCSQGUDAONAGR-GOEBONIOSA-N
XLogP1.46
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72873074
[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 72867108
(1S,5R)-3-benzoyl-N,N-diethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72907891
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)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72908143
1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 72845664
[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone
CID 133126967
(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72838996
5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 123561568
4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
CID 74234424
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72920406
[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 72867738

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 72857451) is 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)c(=O)[nH]1.
What is the InChIKey of 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is QLCSQGUDAONAGR-GOEBONIOSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-21-9-17(18(25)22-13)20(27)24-11-14-7-8-16(24)12-23(10-14)19(26)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,21,22,25)/t14-,16+/m0/s1.
What are the key properties of 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 366.42 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72857451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).