3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

C31H42N4O6 — CID 57168984

IUPAC3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
SMILESCc1ccc(N2CCN(CCCC3(C(=O)O)C(C)NC(C)C(C)(C(=O)O)C3c3cccc([N+](=O)[O-])c3)CC2)c(C)c1
InChIInChI=1S/C31H42N4O6/c1-20-10-11-26(21(2)18-20)34-16-14-33(15-17-34)13-7-12-31(29(38)39)23(4)32-22(3)30(5,28(36)37)27(31)24-8-6-9-25(19-24)35(40)41/h6,8-11,18-19,22-23,27,32H,7,12-17H2,1-5H3,(H,36,37)(H,38,39)
InChIKeyHCHSRRFIQXCQSI-UHFFFAOYSA-N
MW566.70 g/mol
LogP4.44
Rot. Bonds9

About 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (PubChem CID 57168984) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
PubChem CID57168984
Molecular FormulaC31H42N4O6
Molecular Weight566.70 g/mol
Exact Mass566.31
IUPAC Name3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
SMILESCc1ccc(N2CCN(CCCC3(C(=O)O)C(C)NC(C)C(C)(C(=O)O)C3c3cccc([N+](=O)[O-])c3)CC2)c(C)c1
InChIInChI=1S/C31H42N4O6/c1-20-10-11-26(21(2)18-20)34-16-14-33(15-17-34)13-7-12-31(29(38)39)23(4)32-22(3)30(5,28(36)37)27(31)24-8-6-9-25(19-24)35(40)41/h6,8-11,18-19,22-23,27,32H,7,12-17H2,1-5H3,(H,36,37)(H,38,39)
InChIKeyHCHSRRFIQXCQSI-UHFFFAOYSA-N
XLogP4.44
TPSA136.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The IUPAC name of 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (CID 57168984) is 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The canonical SMILES for 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is Cc1ccc(N2CCN(CCCC3(C(=O)O)C(C)NC(C)C(C)(C(=O)O)C3c3cccc([N+](=O)[O-])c3)CC2)c(C)c1.
What is the InChIKey of 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The InChIKey is HCHSRRFIQXCQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-20-10-11-26(21(2)18-20)34-16-14-33(15-17-34)13-7-12-31(29(38)39)23(4)32-22(3)30(5,28(36)37)27(31)24-8-6-9-25(19-24)35(40)41/h6,8-11,18-19,22-23,27,32H,7,12-17H2,1-5H3,(H,36,37)(H,38,39).
What are the key properties of 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 566.70 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57168984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).