5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H28N2O8 — CID 88717374

IUPAC5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(O)(O)C2(C)CCC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N2O8/c1-5-32-20(26)17-13(2)24-14(3)18(19(17)15-8-6-9-16(12-15)25(30)31)21(27)33-23(28,29)22(4)10-7-11-22/h6,8-9,12,19,24,28-29H,5,7,10-11H2,1-4H3
InChIKeyIYPNPEVYMDDTIW-UHFFFAOYSA-N
MW460.48 g/mol
LogP2.76
Rot. Bonds7

About 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88717374) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88717374
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(O)(O)C2(C)CCC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N2O8/c1-5-32-20(26)17-13(2)24-14(3)18(19(17)15-8-6-9-16(12-15)25(30)31)21(27)33-23(28,29)22(4)10-7-11-22/h6,8-9,12,19,24,28-29H,5,7,10-11H2,1-4H3
InChIKeyIYPNPEVYMDDTIW-UHFFFAOYSA-N
XLogP2.76
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(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
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 22841802
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
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
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474

Frequently Asked Questions

What is the IUPAC name of 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 88717374) is 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(O)(O)C2(C)CCC2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IYPNPEVYMDDTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8/c1-5-32-20(26)17-13(2)24-14(3)18(19(17)15-8-6-9-16(12-15)25(30)31)21(27)33-23(28,29)22(4)10-7-11-22/h6,8-9,12,19,24,28-29H,5,7,10-11H2,1-4H3.
What are the key properties of 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 460.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88717374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).