(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H24N4O — CID 77082006

IUPAC(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)c1ncc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cn1
InChIInChI=1S/C16H24N4O/c1-11(2)15-17-6-12(7-18-15)8-20-9-13-4-5-14(10-20)19(3)16(13)21/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyZIOWAYUZFTVYNZ-KGLIPLIRSA-N
MW288.39 g/mol
LogP1.65
Rot. Bonds3

About (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 77082006) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID77082006
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)c1ncc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cn1
InChIInChI=1S/C16H24N4O/c1-11(2)15-17-6-12(7-18-15)8-20-9-13-4-5-14(10-20)19(3)16(13)21/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyZIOWAYUZFTVYNZ-KGLIPLIRSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9624218, Example 17
CID 138374303
9-(Cyclopropylmethyl)-1-methyl-4-pyrimidin-2-yl-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70707071
(4-Cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone
CID 72857986
(1S*,5R*)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130809
(1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133132571
(1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 155541071
(1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 155545236
cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155545888
(1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 155563298
(1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 155566110
1,9-Dimethyl-4-(2-methylpyrimidin-4-YL)-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70758121
2-[2-(Dimethylamino)ethyl]-9-[(2-isopropylpyrimidin-5-YL)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70715515

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 77082006) is (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)c1ncc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cn1.
What is the InChIKey of (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is ZIOWAYUZFTVYNZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4O/c1-11(2)15-17-6-12(7-18-15)8-20-9-13-4-5-14(10-20)19(3)16(13)21/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 288.39 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 77082006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).