benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate

C24H27N5O5 — CID 164899229

IUPACbenzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate
SMILESCc1ccc2nc(NCCC(=O)OC3CCN(C(=O)OCc4ccccc4)CC3)n[n+]([O-])c2c1
InChIInChI=1S/C24H27N5O5/c1-17-7-8-20-21(15-17)29(32)27-23(26-20)25-12-9-22(30)34-19-10-13-28(14-11-19)24(31)33-16-18-5-3-2-4-6-18/h2-8,15,19H,9-14,16H2,1H3,(H,25,26,27)
InChIKeyHYZALRMIEHQDPK-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.72
Rot. Bonds7

About benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate

benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate (PubChem CID 164899229) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate
PubChem CID164899229
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Namebenzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate
SMILESCc1ccc2nc(NCCC(=O)OC3CCN(C(=O)OCc4ccccc4)CC3)n[n+]([O-])c2c1
InChIInChI=1S/C24H27N5O5/c1-17-7-8-20-21(15-17)29(32)27-23(26-20)25-12-9-22(30)34-19-10-13-28(14-11-19)24(31)33-16-18-5-3-2-4-6-18/h2-8,15,19H,9-14,16H2,1H3,(H,25,26,27)
InChIKeyHYZALRMIEHQDPK-UHFFFAOYSA-N
XLogP2.72
TPSA120.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 121160967
benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
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benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate
CID 91524871
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
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CID 175398189
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 22028923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl 4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 69072738
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate (CID 164899229) is benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate is Cc1ccc2nc(NCCC(=O)OC3CCN(C(=O)OCc4ccccc4)CC3)n[n+]([O-])c2c1.
What is the InChIKey of benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate?
The InChIKey is HYZALRMIEHQDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-17-7-8-20-21(15-17)29(32)27-23(26-20)25-12-9-22(30)34-19-10-13-28(14-11-19)24(31)33-16-18-5-3-2-4-6-18/h2-8,15,19H,9-14,16H2,1H3,(H,25,26,27).
What are the key properties of benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate?
benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 164899229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).