1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid

C31H39N3O7 — CID 70040185

IUPAC1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(CCN(C)CC(C)(C)CN2C(C)=C(C(=O)O)C(C)(c3cccc([N+](=O)[O-])c3)C(C(=O)O)=C2C)cc1
InChIInChI=1S/C31H39N3O7/c1-20-26(28(35)36)31(5,23-9-8-10-24(17-23)34(39)40)27(29(37)38)21(2)33(20)19-30(3,4)18-32(6)16-15-22-11-13-25(41-7)14-12-22/h8-14,17H,15-16,18-19H2,1-7H3,(H,35,36)(H,37,38)
InChIKeyVLFQEXUTYTVTQC-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.09
Rot. Bonds12

About 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid

1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid (PubChem CID 70040185) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
PubChem CID70040185
Molecular FormulaC31H39N3O7
Molecular Weight565.67 g/mol
Exact Mass565.28
IUPAC Name1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(CCN(C)CC(C)(C)CN2C(C)=C(C(=O)O)C(C)(c3cccc([N+](=O)[O-])c3)C(C(=O)O)=C2C)cc1
InChIInChI=1S/C31H39N3O7/c1-20-26(28(35)36)31(5,23-9-8-10-24(17-23)34(39)40)27(29(37)38)21(2)33(20)19-30(3,4)18-32(6)16-15-22-11-13-25(41-7)14-12-22/h8-14,17H,15-16,18-19H2,1-7H3,(H,35,36)(H,37,38)
InChIKeyVLFQEXUTYTVTQC-UHFFFAOYSA-N
XLogP5.09
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid (CID 70040185) is 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid is COc1ccc(CCN(C)CC(C)(C)CN2C(C)=C(C(=O)O)C(C)(c3cccc([N+](=O)[O-])c3)C(C(=O)O)=C2C)cc1.
What is the InChIKey of 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The InChIKey is VLFQEXUTYTVTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O7/c1-20-26(28(35)36)31(5,23-9-8-10-24(17-23)34(39)40)27(29(37)38)21(2)33(20)19-30(3,4)18-32(6)16-15-22-11-13-25(41-7)14-12-22/h8-14,17H,15-16,18-19H2,1-7H3,(H,35,36)(H,37,38).
What are the key properties of 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid?
1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid has a molecular weight of 565.67 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70040185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).