3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride

C28H36ClN3O6 — CID 69228164

IUPAC3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride
SMILESCC1NC(C)C(C(=O)O)(C2CCCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O.Cl
InChIInChI=1S/C28H35N3O6.ClH/c1-18-27(3,25(32)33)24(21-11-7-13-23(15-21)31(36)37)28(26(34)35,19(2)29-18)22-12-8-14-30(17-22)16-20-9-5-4-6-10-20;/h4-7,9-11,13,15,18-19,22,24,29H,8,12,14,16-17H2,1-3H3,(H,32,33)(H,34,35);1H
InChIKeyMMQRMJSBVIKHEM-UHFFFAOYSA-N
MW546.06 g/mol
LogP4.55
Rot. Bonds7

About 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride

3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride (PubChem CID 69228164) has the molecular formula C28H36ClN3O6 and a molecular weight of 546.06 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride
PubChem CID69228164
Molecular FormulaC28H36ClN3O6
Molecular Weight546.06 g/mol
Exact Mass545.23
IUPAC Name3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride
SMILESCC1NC(C)C(C(=O)O)(C2CCCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O.Cl
InChIInChI=1S/C28H35N3O6.ClH/c1-18-27(3,25(32)33)24(21-11-7-13-23(15-21)31(36)37)28(26(34)35,19(2)29-18)22-12-8-14-30(17-22)16-20-9-5-4-6-10-20;/h4-7,9-11,13,15,18-19,22,24,29H,8,12,14,16-17H2,1-3H3,(H,32,33)(H,34,35);1H
InChIKeyMMQRMJSBVIKHEM-UHFFFAOYSA-N
XLogP4.55
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 126843085
2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57236143
5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 123133889
5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 76968919
3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 19017600
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 71578851
(6R)-3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823875
3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57057847
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590
(1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10483646
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57168984

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride?
The IUPAC name of 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride (CID 69228164) is 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride?
The canonical SMILES for 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride is CC1NC(C)C(C(=O)O)(C2CCCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O.Cl.
What is the InChIKey of 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride?
The InChIKey is MMQRMJSBVIKHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6.ClH/c1-18-27(3,25(32)33)24(21-11-7-13-23(15-21)31(36)37)28(26(34)35,19(2)29-18)22-12-8-14-30(17-22)16-20-9-5-4-6-10-20;/h4-7,9-11,13,15,18-19,22,24,29H,8,12,14,16-17H2,1-3H3,(H,32,33)(H,34,35);1H.
What are the key properties of 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride?
3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride has a molecular weight of 546.06 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 69228164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).