6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H21N7O2 — CID 164639122

IUPAC6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C(c1cnc2nc[nH]n2c1=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2
InChIInChI=1S/C19H21N7O2/c27-17(16-7-21-19-22-12-23-26(19)18(16)28)25-9-13-4-5-15(25)11-24(8-13)10-14-3-1-2-6-20-14/h1-3,6-7,12-13,15H,4-5,8-11H2,(H,21,22,23)/t13-,15+/m1/s1
InChIKeyJHLOFNRMNVHGOJ-HIFRSBDPSA-N
MW379.42 g/mol
LogP0.55
Rot. Bonds3

About 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 164639122) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID164639122
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C(c1cnc2nc[nH]n2c1=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2
InChIInChI=1S/C19H21N7O2/c27-17(16-7-21-19-22-12-23-26(19)18(16)28)25-9-13-4-5-15(25)11-24(8-13)10-14-3-1-2-6-20-14/h1-3,6-7,12-13,15H,4-5,8-11H2,(H,21,22,23)/t13-,15+/m1/s1
InChIKeyJHLOFNRMNVHGOJ-HIFRSBDPSA-N
XLogP0.55
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

1-methyl-5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 70768795
(3,5-difluorophenyl)-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72931454
[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 72842508
1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone
CID 72930522
(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72877398
(5-methoxyfuran-2-yl)-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164643386
[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 70758419
3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 70784653
(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133125685
(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72841840
[3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156604793
3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72896556

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 164639122) is 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=C(c1cnc2nc[nH]n2c1=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2.
What is the InChIKey of 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JHLOFNRMNVHGOJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H21N7O2/c27-17(16-7-21-19-22-12-23-26(19)18(16)28)25-9-13-4-5-15(25)11-24(8-13)10-14-3-1-2-6-20-14/h1-3,6-7,12-13,15H,4-5,8-11H2,(H,21,22,23)/t13-,15+/m1/s1.
What are the key properties of 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.42 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 164639122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).