benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate

C24H29N5O5 — CID 24889734

IUPACbenzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C24H29N5O5/c1-6-28(7-2)23(30)19-15(3)26-16(4)20(24(31)34-14-17-11-9-8-10-12-17)21(19)22-25-13-18(27(22)5)29(32)33/h8-13,21,26H,6-7,14H2,1-5H3
InChIKeyAFHUBFCNMVHQSX-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.17
Rot. Bonds8

About benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate

benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 24889734) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID24889734
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Namebenzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C24H29N5O5/c1-6-28(7-2)23(30)19-15(3)26-16(4)20(24(31)34-14-17-11-9-8-10-12-17)21(19)22-25-13-18(27(22)5)29(32)33/h8-13,21,26H,6-7,14H2,1-5H3
InChIKeyAFHUBFCNMVHQSX-UHFFFAOYSA-N
XLogP3.17
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10992121
2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23630665
dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4125376
5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13318041
dibenzyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11569689
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
benzyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101058
2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 10596738
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 138593760
dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227418

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 24889734) is benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate is CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1ncc([N+](=O)[O-])n1C.
What is the InChIKey of benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is AFHUBFCNMVHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-6-28(7-2)23(30)19-15(3)26-16(4)20(24(31)34-14-17-11-9-8-10-12-17)21(19)22-25-13-18(27(22)5)29(32)33/h8-13,21,26H,6-7,14H2,1-5H3.
What are the key properties of benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 24889734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).