(1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H22N4O — CID 155566110

IUPAC(1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C16H22N4O/c1-12(2)6-9-20-14-5-4-13(15(20)21)10-19(11-14)16-17-7-3-8-18-16/h3,6-8,13-14H,4-5,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyUMCLGQVHGOWOLN-KGLIPLIRSA-N
MW286.38 g/mol
LogP1.87
Rot. Bonds3

About (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 155566110) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID155566110
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C16H22N4O/c1-12(2)6-9-20-14-5-4-13(15(20)21)10-19(11-14)16-17-7-3-8-18-16/h3,6-8,13-14H,4-5,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyUMCLGQVHGOWOLN-KGLIPLIRSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 155566110) is (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is UMCLGQVHGOWOLN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(2)6-9-20-14-5-4-13(15(20)21)10-19(11-14)16-17-7-3-8-18-16/h3,6-8,13-14H,4-5,9-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 286.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(3-methylbut-2-enyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 155566110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).