(1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C12H18N4O — CID 154566931

IUPAC(1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCC(C)n1cncc1CN1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C12H18N4O/c1-8(2)16-7-13-4-10(16)6-15-5-9-3-11(15)12(17)14-9/h4,7-9,11H,3,5-6H2,1-2H3,(H,14,17)/t9-,11-/m0/s1
InChIKeyHSCMPIYNYTYAOB-ONGXEEELSA-N
MW234.30 g/mol
LogP0.54
Rot. Bonds3

About (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 154566931) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID154566931
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCC(C)n1cncc1CN1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C12H18N4O/c1-8(2)16-7-13-4-10(16)6-15-5-9-3-11(15)12(17)14-9/h4,7-9,11H,3,5-6H2,1-2H3,(H,14,17)/t9-,11-/m0/s1
InChIKeyHSCMPIYNYTYAOB-ONGXEEELSA-N
XLogP0.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 154566931) is (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is CC(C)n1cncc1CN1C[C@@H]2C[C@H]1C(=O)N2.
What is the InChIKey of (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is HSCMPIYNYTYAOB-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8(2)16-7-13-4-10(16)6-15-5-9-3-11(15)12(17)14-9/h4,7-9,11H,3,5-6H2,1-2H3,(H,14,17)/t9-,11-/m0/s1.
What are the key properties of (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 234.30 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(3-propan-2-ylimidazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 154566931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).