(1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H24N4O3 — CID 70736358

IUPAC(1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ncc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1
InChIInChI=1S/C18H24N4O3/c1-11-19-7-15(16(23)20-11)18(25)21-9-13-5-6-14(10-21)22(17(13)24)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3,(H,19,20,23)/t13-,14+/m0/s1
InChIKeyXUMIWDSNUXCQMR-UONOGXRCSA-N
MW344.42 g/mol
LogP0.94
Rot. Bonds3

About (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70736358) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70736358
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ncc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1
InChIInChI=1S/C18H24N4O3/c1-11-19-7-15(16(23)20-11)18(25)21-9-13-5-6-14(10-21)22(17(13)24)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3,(H,19,20,23)/t13-,14+/m0/s1
InChIKeyXUMIWDSNUXCQMR-UONOGXRCSA-N
XLogP0.94
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

5-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 133138353
5-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 70721718
2-methyl-5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4(3H)-pyrimidinone
CID 133135321
5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
CID 70714687
2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
CID 70719911
(1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70724817
N,N-dimethyl-2-{(1S*,5R*)-6-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 70758746
5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72875592
4-[(2-Cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72878666
6-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 72928527
(6S)-4-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97127616
(6R)-4-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97127617

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70736358) is (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1ncc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1.
What is the InChIKey of (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is XUMIWDSNUXCQMR-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-11-19-7-15(16(23)20-11)18(25)21-9-13-5-6-14(10-21)22(17(13)24)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3,(H,19,20,23)/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 344.42 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70736358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).