3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one

C20H22N4O3 — CID 9285336

IUPAC3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C20H22N4O3/c1-26-14-9-10-19(27-2)16(12-14)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-/m0/s1
InChIKeyBCDALZPBMAZBLL-SFHVURJKSA-N
MW366.42 g/mol
LogP2.60
Rot. Bonds5

About 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9285336) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9285336
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C20H22N4O3/c1-26-14-9-10-19(27-2)16(12-14)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-/m0/s1
InChIKeyBCDALZPBMAZBLL-SFHVURJKSA-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

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Related Compounds

3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285560
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285557
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285308
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione
CID 9285400
4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 25360535
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648081
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17464330
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
CID 9285424
N-(cyclopentylcarbamoyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46671211
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46615044

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 9285336) is 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one is COc1ccc(OC)c([C@@H]2CCCN2Cn2nnc3ccccc3c2=O)c1.
What is the InChIKey of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is BCDALZPBMAZBLL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-26-14-9-10-19(27-2)16(12-14)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-/m0/s1.
What are the key properties of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[(2S)-2-(2,5-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-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9285336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).