5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H24N2O6 — CID 14129938

IUPAC5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCC2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c1-12-17(20(24)28-3)19(15-10-6-7-11-16(15)23(26)27)18(13(2)22-12)21(25)29-14-8-4-5-9-14/h6-7,10-11,14,19,22H,4-5,8-9H2,1-3H3
InChIKeyUKPNAIGCMFQDTF-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.49
Rot. Bonds5

About 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14129938) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14129938
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCC2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c1-12-17(20(24)28-3)19(15-10-6-7-11-16(15)23(26)27)18(13(2)22-12)21(25)29-14-8-4-5-9-14/h6-7,10-11,14,19,22H,4-5,8-9H2,1-3H3
InChIKeyUKPNAIGCMFQDTF-UHFFFAOYSA-N
XLogP3.49
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.49
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

5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101371068
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412596
cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412704
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70603358
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
CID 70587831
CID 70587831
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70616152

Frequently Asked Questions

What is the IUPAC name of 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14129938) is 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCC2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UKPNAIGCMFQDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-12-17(20(24)28-3)19(15-10-6-7-11-16(15)23(26)27)18(13(2)22-12)21(25)29-14-8-4-5-9-14/h6-7,10-11,14,19,22H,4-5,8-9H2,1-3H3.
What are the key properties of 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14129938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).