3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C25H26N6O3 — CID 136811047

IUPAC3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(C)cc5)C4)nc32)c1
InChIInChI=1S/C25H26N6O3/c1-16-8-10-18(11-9-16)25(33)30-12-4-6-19(15-30)22-26-23-21(24(32)27-22)28-29-31(23)14-17-5-3-7-20(13-17)34-2/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,26,27,32)/t19-/m1/s1
InChIKeyLYYMXTXHUCBAMB-LJQANCHMSA-N
MW458.52 g/mol
LogP2.90
Rot. Bonds5

About 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136811047) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136811047
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(C)cc5)C4)nc32)c1
InChIInChI=1S/C25H26N6O3/c1-16-8-10-18(11-9-16)25(33)30-12-4-6-19(15-30)22-26-23-21(24(32)27-22)28-29-31(23)14-17-5-3-7-20(13-17)34-2/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,26,27,32)/t19-/m1/s1
InChIKeyLYYMXTXHUCBAMB-LJQANCHMSA-N
XLogP2.90
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811040
5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477671
3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462769
5-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477727
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
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
5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584693
3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135495864
5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811053
3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887421
3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624190

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136811047) is 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is COc1cccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(C)cc5)C4)nc32)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LYYMXTXHUCBAMB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-16-8-10-18(11-9-16)25(33)30-12-4-6-19(15-30)22-26-23-21(24(32)27-22)28-29-31(23)14-17-5-3-7-20(13-17)34-2/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,26,27,32)/t19-/m1/s1.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 458.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136811047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).