cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C19H28N4O — CID 133132571

IUPACcyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCc1ncc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1
InChIInChI=1S/C19H28N4O/c1-2-18-20-8-15(9-21-18)12-22-10-14-6-7-17(22)13-23(11-14)19(24)16-4-3-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3/t14-,17-/m0/s1
InChIKeyXXDOXTHMVMHYKD-YOEHRIQHSA-N
MW328.46 g/mol
LogP2.26
Rot. Bonds4

About cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 133132571) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID133132571
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Namecyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCc1ncc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1
InChIInChI=1S/C19H28N4O/c1-2-18-20-8-15(9-21-18)12-22-10-14-6-7-17(22)13-23(11-14)19(24)16-4-3-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3/t14-,17-/m0/s1
InChIKeyXXDOXTHMVMHYKD-YOEHRIQHSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 133132571) is cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is CCc1ncc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1.
What is the InChIKey of cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is XXDOXTHMVMHYKD-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H28N4O/c1-2-18-20-8-15(9-21-18)12-22-10-14-6-7-17(22)13-23(11-14)19(24)16-4-3-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3/t14-,17-/m0/s1.
What are the key properties of cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 328.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S,5S)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 133132571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).