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

C20H22N4O3 — CID 9285560

IUPAC3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc([C@H]2CCCN2Cn2nnc3ccccc3c2=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/t18-/m1/s1
InChIKeyPJALVPOZKLAEBY-GOSISDBHSA-N
MW366.42 g/mol
LogP2.60
Rot. Bonds5

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

3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9285560) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9285560
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc([C@H]2CCCN2Cn2nnc3ccccc3c2=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/t18-/m1/s1
InChIKeyPJALVPOZKLAEBY-GOSISDBHSA-N
XLogP2.60
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285336
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285557
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 40686773
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
2-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42954924
(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 92581747
2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370126
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285600
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 124886513
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285506

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 9285560) is 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one is COc1ccc([C@H]2CCCN2Cn2nnc3ccccc3c2=O)c(OC)c1.
What is the InChIKey of 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is PJALVPOZKLAEBY-GOSISDBHSA-N. 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/t18-/m1/s1.
What are the key properties of 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 366.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9285560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).