4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid

C28H31ClN4O6 — CID 70352005

IUPAC4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(CCN2CCN(c3cccc(Cl)c3)CC2)(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C28H31ClN4O6/c1-18-24(26(34)35)28(25(27(36)37)19(2)30(18)3,20-6-4-9-23(16-20)33(38)39)10-11-31-12-14-32(15-13-31)22-8-5-7-21(29)17-22/h4-9,16-17H,10-15H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyRMSMDIBFUJIMCU-UHFFFAOYSA-N
MW555.03 g/mol
LogP4.36
Rot. Bonds8

About 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid

4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid (PubChem CID 70352005) has the molecular formula C28H31ClN4O6 and a molecular weight of 555.03 g/mol. Its IUPAC name is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
PubChem CID70352005
Molecular FormulaC28H31ClN4O6
Molecular Weight555.03 g/mol
Exact Mass554.19
IUPAC Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(CCN2CCN(c3cccc(Cl)c3)CC2)(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C28H31ClN4O6/c1-18-24(26(34)35)28(25(27(36)37)19(2)30(18)3,20-6-4-9-23(16-20)33(38)39)10-11-31-12-14-32(15-13-31)22-8-5-7-21(29)17-22/h4-9,16-17H,10-15H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyRMSMDIBFUJIMCU-UHFFFAOYSA-N
XLogP4.36
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.03
LogP ≤ 54.36
H-Bond Donors ≤ 52
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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Related Compounds

4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
CID 70361519
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8530335
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
CID 67014612
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
CID 172594290
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 78787390
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid (CID 70352005) is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(CCN2CCN(c3cccc(Cl)c3)CC2)(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1C.
What is the InChIKey of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The InChIKey is RMSMDIBFUJIMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O6/c1-18-24(26(34)35)28(25(27(36)37)19(2)30(18)3,20-6-4-9-23(16-20)33(38)39)10-11-31-12-14-32(15-13-31)22-8-5-7-21(29)17-22/h4-9,16-17H,10-15H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid has a molecular weight of 555.03 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70352005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).