(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C21H21N5O5 — CID 4262572

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H21N5O5/c1-14-5-4-10-24(12-14)18-9-8-15(11-19(18)26(29)30)21(28)31-13-25-20(27)16-6-2-3-7-17(16)22-23-25/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3
InChIKeyQMASIKXTDLPMTQ-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.75
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 4262572) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID4262572
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H21N5O5/c1-14-5-4-10-24(12-14)18-9-8-15(11-19(18)26(29)30)21(28)31-13-25-20(27)16-6-2-3-7-17(16)22-23-25/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3
InChIKeyQMASIKXTDLPMTQ-UHFFFAOYSA-N
XLogP2.75
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 4814604
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753867
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 46613921
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23849064

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 4262572) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCCN(c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is QMASIKXTDLPMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-14-5-4-10-24(12-14)18-9-8-15(11-19(18)26(29)30)21(28)31-13-25-20(27)16-6-2-3-7-17(16)22-23-25/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 423.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 4262572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).