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

C24H26ClN3O6 — CID 54402367

IUPAC5-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
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H26ClN3O6/c1-12-11-16(13(2)26-12)9-10-34-24(30)20-15(4)27-14(3)19(23(29)33-5)22(20)21-17(25)7-6-8-18(21)28(31)32/h6-8,11,19,22,26H,9-10H2,1-5H3
InChIKeyVOICHSYRYRLEOL-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.60
Rot. Bonds7

About 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

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 (PubChem CID 54402367) has the molecular formula C24H26ClN3O6 and a molecular weight of 487.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID54402367
Molecular FormulaC24H26ClN3O6
Molecular Weight487.94 g/mol
Exact Mass487.15
IUPAC Name5-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
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H26ClN3O6/c1-12-11-16(13(2)26-12)9-10-34-24(30)20-15(4)27-14(3)19(23(29)33-5)22(20)21-17(25)7-6-8-18(21)28(31)32/h6-8,11,19,22,26H,9-10H2,1-5H3
InChIKeyVOICHSYRYRLEOL-UHFFFAOYSA-N
XLogP4.60
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is VOICHSYRYRLEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O6/c1-12-11-16(13(2)26-12)9-10-34-24(30)20-15(4)27-14(3)19(23(29)33-5)22(20)21-17(25)7-6-8-18(21)28(31)32/h6-8,11,19,22,26H,9-10H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 487.94 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 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 4-(2-chloro-6-nitrophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54402367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).