bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C29H38N2O11 — CID 11828072

IUPACbis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOCN1C(C)=C(C(=O)OCOC(=O)C(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCOC(=O)C(C)(C)C)=C1C
InChIInChI=1S/C29H38N2O11/c1-17-21(24(32)39-15-41-26(34)28(3,4)5)23(19-11-10-12-20(13-19)31(36)37)22(18(2)30(17)14-38-9)25(33)40-16-42-27(35)29(6,7)8/h10-13,23H,14-16H2,1-9H3
InChIKeyKBFZSQLMMDKBSH-UHFFFAOYSA-N
MW590.63 g/mol
LogP4.33
Rot. Bonds10

About bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 11828072) has the molecular formula C29H38N2O11 and a molecular weight of 590.63 g/mol. Its IUPAC name is bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID11828072
Molecular FormulaC29H38N2O11
Molecular Weight590.63 g/mol
Exact Mass590.25
IUPAC Namebis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOCN1C(C)=C(C(=O)OCOC(=O)C(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCOC(=O)C(C)(C)C)=C1C
InChIInChI=1S/C29H38N2O11/c1-17-21(24(32)39-15-41-26(34)28(3,4)5)23(19-11-10-12-20(13-19)31(36)37)22(18(2)30(17)14-38-9)25(33)40-16-42-27(35)29(6,7)8/h10-13,23H,14-16H2,1-9H3
InChIKeyKBFZSQLMMDKBSH-UHFFFAOYSA-N
XLogP4.33
TPSA160.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 54430113
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10896675
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680042
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-[(E)-1-propanoyloxyprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 21437219
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane
CID 142287425

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 11828072) is bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COCN1C(C)=C(C(=O)OCOC(=O)C(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCOC(=O)C(C)(C)C)=C1C.
What is the InChIKey of bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is KBFZSQLMMDKBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O11/c1-17-21(24(32)39-15-41-26(34)28(3,4)5)23(19-11-10-12-20(13-19)31(36)37)22(18(2)30(17)14-38-9)25(33)40-16-42-27(35)29(6,7)8/h10-13,23H,14-16H2,1-9H3.
What are the key properties of bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 590.63 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 11828072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).