diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate

C27H28N2O6 — CID 22841802

IUPACdiethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC([C@@H]2C[C@@H]2c2ccccc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H28N2O6/c1-4-34-26(30)22-16(3)28-25(21-15-20(21)17-10-7-6-8-11-17)24(27(31)35-5-2)23(22)18-12-9-13-19(14-18)29(32)33/h6-14,20-21,23,28H,4-5,15H2,1-3H3/t20-,21-,23?/m1/s1
InChIKeyVKNVAYTWHGNRGY-OJOWTSHBSA-N
MW476.53 g/mol
LogP4.74
Rot. Bonds8

About diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 22841802) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID22841802
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namediethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC([C@@H]2C[C@@H]2c2ccccc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H28N2O6/c1-4-34-26(30)22-16(3)28-25(21-15-20(21)17-10-7-6-8-11-17)24(27(31)35-5-2)23(22)18-12-9-13-19(14-18)29(32)33/h6-14,20-21,23,28H,4-5,15H2,1-3H3/t20-,21-,23?/m1/s1
InChIKeyVKNVAYTWHGNRGY-OJOWTSHBSA-N
XLogP4.74
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
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

(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88717374
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 22841802) is diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC([C@@H]2C[C@@H]2c2ccccc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VKNVAYTWHGNRGY-OJOWTSHBSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-4-34-26(30)22-16(3)28-25(21-15-20(21)17-10-7-6-8-11-17)24(27(31)35-5-2)23(22)18-12-9-13-19(14-18)29(32)33/h6-14,20-21,23,28H,4-5,15H2,1-3H3/t20-,21-,23?/m1/s1.
What are the key properties of diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 476.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 22841802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).