5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H27N3O6 — CID 70059200

IUPAC5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 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)OCCc2cc(C)[nH]c2C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O6/c1-13-12-17(14(2)25-13)10-11-33-24(29)21-16(4)26-15(3)20(23(28)32-5)22(21)18-8-6-7-9-19(18)27(30)31/h6-9,12,22,25-26H,10-11H2,1-5H3
InChIKeyMSTXXUMRLKUBLK-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.73
Rot. Bonds7

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

5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70059200) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70059200
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 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)OCCc2cc(C)[nH]c2C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O6/c1-13-12-17(14(2)25-13)10-11-33-24(29)21-16(4)26-15(3)20(23(28)32-5)22(21)18-8-6-7-9-19(18)27(30)31/h6-9,12,22,25-26H,10-11H2,1-5H3
InChIKeyMSTXXUMRLKUBLK-UHFFFAOYSA-N
XLogP3.73
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
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

3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70060350
3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70361887
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 4-(2-chloro-6-nitrophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54402367

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70059200) is 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 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)OCCc2cc(C)[nH]c2C)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MSTXXUMRLKUBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-13-12-17(14(2)25-13)10-11-33-24(29)21-16(4)26-15(3)20(23(28)32-5)22(21)18-8-6-7-9-19(18)27(30)31/h6-9,12,22,25-26H,10-11H2,1-5H3.
What are the key properties of 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 453.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70059200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).