1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H23N5O2 — CID 51313378

IUPAC1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(C2CCCN2Cc2nnc3n(C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C22H23N5O2/c1-25-21(28)17-9-3-4-10-19(17)27-20(23-24-22(25)27)14-26-12-6-11-18(26)15-7-5-8-16(13-15)29-2/h3-5,7-10,13,18H,6,11-12,14H2,1-2H3
InChIKeyUWHPMSWEURSRGJ-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.93
Rot. Bonds4

About 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 51313378) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID51313378
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(C2CCCN2Cc2nnc3n(C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C22H23N5O2/c1-25-21(28)17-9-3-4-10-19(17)27-20(23-24-22(25)27)14-26-12-6-11-18(26)15-7-5-8-16(13-15)29-2/h3-5,7-10,13,18H,6,11-12,14H2,1-2H3
InChIKeyUWHPMSWEURSRGJ-UHFFFAOYSA-N
XLogP2.93
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47019479
1-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86952062
4-ethyl-3-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole
CID 97211558
1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55382365
1-butyl-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]tetrazole
CID 51929863
4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 129488496
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
1-(cyclopropylmethyl)-2-(3-methoxyphenyl)pyrrolidine
CID 23361278
3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 124688481
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate
CID 167746611
1-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol
CID 45242464
1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25382269

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 51313378) is 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cccc(C2CCCN2Cc2nnc3n(C)c(=O)c4ccccc4n23)c1.
What is the InChIKey of 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UWHPMSWEURSRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-25-21(28)17-9-3-4-10-19(17)27-20(23-24-22(25)27)14-26-12-6-11-18(26)15-7-5-8-16(13-15)29-2/h3-5,7-10,13,18H,6,11-12,14H2,1-2H3.
What are the key properties of 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 389.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 51313378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).