3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one

C23H29ClN6O2 — CID 135439063

IUPAC3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCCC(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C23H29ClN6O2/c1-2-3-4-5-10-19(31)29-13-11-16(12-14-29)21-25-22-20(23(32)26-21)27-28-30(22)15-17-8-6-7-9-18(17)24/h6-9,16H,2-5,10-15H2,1H3,(H,25,26,32)
InChIKeyOSQXCEIJJICKMP-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.89
Rot. Bonds8

About 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135439063) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135439063
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCCC(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C23H29ClN6O2/c1-2-3-4-5-10-19(31)29-13-11-16(12-14-29)21-25-22-20(23(32)26-21)27-28-30(22)15-17-8-6-7-9-18(17)24/h6-9,16H,2-5,10-15H2,1H3,(H,25,26,32)
InChIKeyOSQXCEIJJICKMP-UHFFFAOYSA-N
XLogP3.89
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135439063) is 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCCCCCC(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OSQXCEIJJICKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-2-3-4-5-10-19(31)29-13-11-16(12-14-29)21-25-22-20(23(32)26-21)27-28-30(22)15-17-8-6-7-9-18(17)24/h6-9,16H,2-5,10-15H2,1H3,(H,25,26,32).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 456.98 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(1-heptanoylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135439063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).