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

C18H20N6O3 — CID 136777675

IUPAC3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(C(=O)N2CCC[C@@H]2Cn2nnc3c(=O)[nH]c(C)nc32)c1
InChIInChI=1S/C18H20N6O3/c1-11-19-16-15(17(25)20-11)21-22-24(16)10-13-6-4-8-23(13)18(26)12-5-3-7-14(9-12)27-2/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,19,20,25)/t13-/m1/s1
InChIKeyLTQLBSBPDMKBJY-CYBMUJFWSA-N
MW368.40 g/mol
LogP1.14
Rot. Bonds4

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

3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136777675) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136777675
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(C(=O)N2CCC[C@@H]2Cn2nnc3c(=O)[nH]c(C)nc32)c1
InChIInChI=1S/C18H20N6O3/c1-11-19-16-15(17(25)20-11)21-22-24(16)10-13-6-4-8-23(13)18(26)12-5-3-7-14(9-12)27-2/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,19,20,25)/t13-/m1/s1
InChIKeyLTQLBSBPDMKBJY-CYBMUJFWSA-N
XLogP1.14
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777682
3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777680
3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811047
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 94800092
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135481296
[2-(3-aminopropyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 63767479
[(2R)-1-(3-methoxybenzoyl)piperidin-2-yl]methylurea
CID 95306637
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 79548686
5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811040
[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 155881600
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136777675) is 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is COc1cccc(C(=O)N2CCC[C@@H]2Cn2nnc3c(=O)[nH]c(C)nc32)c1.
What is the InChIKey of 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LTQLBSBPDMKBJY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-11-19-16-15(17(25)20-11)21-22-24(16)10-13-6-4-8-23(13)18(26)12-5-3-7-14(9-12)27-2/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,19,20,25)/t13-/m1/s1.
What are the key properties of 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 368.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136777675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).