4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid

C33H43N5O7 — CID 70361519

IUPAC4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
SMILESCOc1ccccc1N1CCN(CCCN2C(C)=C(C(=O)O)C(CCN(C)C)(c3cccc([N+](=O)[O-])c3)C(C(=O)O)=C2C)CC1
InChIInChI=1S/C33H43N5O7/c1-23-29(31(39)40)33(14-17-34(3)4,25-10-8-11-26(22-25)38(43)44)30(32(41)42)24(2)37(23)16-9-15-35-18-20-36(21-19-35)27-12-6-7-13-28(27)45-5/h6-8,10-13,22H,9,14-21H2,1-5H3,(H,39,40)(H,41,42)
InChIKeyJHVZWQHWGUOWPR-UHFFFAOYSA-N
MW621.74 g/mol
LogP4.04
Rot. Bonds13

About 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid

4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid (PubChem CID 70361519) has the molecular formula C33H43N5O7 and a molecular weight of 621.74 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
PubChem CID70361519
Molecular FormulaC33H43N5O7
Molecular Weight621.74 g/mol
Exact Mass621.32
IUPAC Name4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
SMILESCOc1ccccc1N1CCN(CCCN2C(C)=C(C(=O)O)C(CCN(C)C)(c3cccc([N+](=O)[O-])c3)C(C(=O)O)=C2C)CC1
InChIInChI=1S/C33H43N5O7/c1-23-29(31(39)40)33(14-17-34(3)4,25-10-8-11-26(22-25)38(43)44)30(32(41)42)24(2)37(23)16-9-15-35-18-20-36(21-19-35)27-12-6-7-13-28(27)45-5/h6-8,10-13,22H,9,14-21H2,1-5H3,(H,39,40)(H,41,42)
InChIKeyJHVZWQHWGUOWPR-UHFFFAOYSA-N
XLogP4.04
TPSA139.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.74
LogP ≤ 54.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The IUPAC name of 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) is 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid is COc1ccccc1N1CCN(CCCN2C(C)=C(C(=O)O)C(CCN(C)C)(c3cccc([N+](=O)[O-])c3)C(C(=O)O)=C2C)CC1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The InChIKey is JHVZWQHWGUOWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O7/c1-23-29(31(39)40)33(14-17-34(3)4,25-10-8-11-26(22-25)38(43)44)30(32(41)42)24(2)37(23)16-9-15-35-18-20-36(21-19-35)27-12-6-7-13-28(27)45-5/h6-8,10-13,22H,9,14-21H2,1-5H3,(H,39,40)(H,41,42).
What are the key properties of 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid has a molecular weight of 621.74 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70361519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).