(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

C20H28N4O3 — CID 137247626

IUPAC(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
SMILESCc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1
InChIInChI=1S/C20H28N4O3/c1-12-17(19(26)22-13(2)21-12)8-18(25)23-10-15-6-7-16(11-23)24(20(15)27)9-14-4-3-5-14/h14-16H,3-11H2,1-2H3,(H,21,22,26)/t15-,16+/m1/s1
InChIKeyKOQVMDXWQWIEQL-CVEARBPZSA-N
MW372.47 g/mol
LogP1.18
Rot. Bonds4

About (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

(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 (PubChem CID 137247626) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137247626
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(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
SMILESCc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1
InChIInChI=1S/C20H28N4O3/c1-12-17(19(26)22-13(2)21-12)8-18(25)23-10-15-6-7-16(11-23)24(20(15)27)9-14-4-3-5-14/h14-16H,3-11H2,1-2H3,(H,21,22,26)/t15-,16+/m1/s1
InChIKeyKOQVMDXWQWIEQL-CVEARBPZSA-N
XLogP1.18
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

2,4-dimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 135933971
(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70730780
5-[2-[(5S)-9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 137151169
5-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136911228
2-[(1S,5R)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 118787681
5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione
CID 72876229
4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
CID 136804322
(1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 137247576
2,4-dimethyl-5-[2-oxo-2-[(3S)-3-propoxypiperidin-1-yl]ethyl]-1H-pyrimidin-6-one
CID 136670243
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
N-[[1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 137214476
5-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136757579

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1.
What is the InChIKey of (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?
The InChIKey is KOQVMDXWQWIEQL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-12-17(19(26)22-13(2)21-12)8-18(25)23-10-15-6-7-16(11-23)24(20(15)27)9-14-4-3-5-14/h14-16H,3-11H2,1-2H3,(H,21,22,26)/t15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.47 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137247626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).