5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H24N6O — CID 133127703

IUPAC5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)nc2nc[nH]n12
InChIInChI=1S/C17H24N6O/c24-16-5-14(20-17-18-11-19-23(16)17)9-21-6-13-3-4-15(10-21)22(8-13)7-12-1-2-12/h5,11-13,15H,1-4,6-10H2,(H,18,19,20)/t13-,15+/m1/s1
InChIKeyCIHVVNBKGXAOKY-HIFRSBDPSA-N
MW328.42 g/mol
LogP0.72
Rot. Bonds4

About 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 133127703) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID133127703
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)nc2nc[nH]n12
InChIInChI=1S/C17H24N6O/c24-16-5-14(20-17-18-11-19-23(16)17)9-21-6-13-3-4-15(10-21)22(8-13)7-12-1-2-12/h5,11-13,15H,1-4,6-10H2,(H,18,19,20)/t13-,15+/m1/s1
InChIKeyCIHVVNBKGXAOKY-HIFRSBDPSA-N
XLogP0.72
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 133127703) is 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)nc2nc[nH]n12.
What is the InChIKey of 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CIHVVNBKGXAOKY-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H24N6O/c24-16-5-14(20-17-18-11-19-23(16)17)9-21-6-13-3-4-15(10-21)22(8-13)7-12-1-2-12/h5,11-13,15H,1-4,6-10H2,(H,18,19,20)/t13-,15+/m1/s1.
What are the key properties of 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 328.42 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 133127703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).