3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C23H30N6O2 — CID 135740545

IUPAC3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCCC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C23H30N6O2/c1-2-3-4-8-13-19(30)28-14-9-12-18(16-28)21-24-22-20(23(31)25-21)26-27-29(22)15-17-10-6-5-7-11-17/h5-7,10-11,18H,2-4,8-9,12-16H2,1H3,(H,24,25,31)/t18-/m1/s1
InChIKeyRLYBFYYMLMZHGE-GOSISDBHSA-N
MW422.53 g/mol
LogP3.24
Rot. Bonds8

About 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135740545) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135740545
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCCC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C23H30N6O2/c1-2-3-4-8-13-19(30)28-14-9-12-18(16-28)21-24-22-20(23(31)25-21)26-27-29(22)15-17-10-6-5-7-11-17/h5-7,10-11,18H,2-4,8-9,12-16H2,1H3,(H,24,25,31)/t18-/m1/s1
InChIKeyRLYBFYYMLMZHGE-GOSISDBHSA-N
XLogP3.24
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-[(3R)-1-pentanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740549
3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725
3-benzyl-5-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624183
3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462771
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624190
3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462769
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742
5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624167
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887346

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135740545) is 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CCCCCCC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1.
What is the InChIKey of 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RLYBFYYMLMZHGE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-2-3-4-8-13-19(30)28-14-9-12-18(16-28)21-24-22-20(23(31)25-21)26-27-29(22)15-17-10-6-5-7-11-17/h5-7,10-11,18H,2-4,8-9,12-16H2,1H3,(H,24,25,31)/t18-/m1/s1.
What are the key properties of 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 422.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135740545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).