3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one

C20H23N4O3+ — CID 9285557

IUPAC3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc([C@@H]2CCC[NH+]2Cn2nnc3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C20H22N4O3/c1-26-14-9-10-16(19(12-14)27-2)18-8-5-11-23(18)13-24-20(25)15-6-3-4-7-17(15)21-22-24/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3/p+1/t18-/m0/s1
InChIKeyPJALVPOZKLAEBY-SFHVURJKSA-O
MW367.43 g/mol
LogP1.19
Rot. Bonds5

About 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9285557) has the molecular formula C20H23N4O3+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9285557
Molecular FormulaC20H23N4O3+
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc([C@@H]2CCC[NH+]2Cn2nnc3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C20H22N4O3/c1-26-14-9-10-16(19(12-14)27-2)18-8-5-11-23(18)13-24-20(25)15-6-3-4-7-17(15)21-22-24/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3/p+1/t18-/m0/s1
InChIKeyPJALVPOZKLAEBY-SFHVURJKSA-O
XLogP1.19
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285560
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285336
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8834917
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285565
5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285485
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285479
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 9285557) is 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one is COc1ccc([C@@H]2CCC[NH+]2Cn2nnc3ccccc3c2=O)c(OC)c1.
What is the InChIKey of 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is PJALVPOZKLAEBY-SFHVURJKSA-O. The full InChI is InChI=1S/C20H22N4O3/c1-26-14-9-10-16(19(12-14)27-2)18-8-5-11-23(18)13-24-20(25)15-6-3-4-7-17(15)21-22-24/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 367.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9285557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).