methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C20H19IN2O2 — CID 67851106

IUPACmethyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=CC1c1ccc(-c2cccc(I)c2)nc1
InChIInChI=1S/C20H19IN2O2/c1-12-9-17(19(13(2)23-12)20(24)25-3)15-7-8-18(22-11-15)14-5-4-6-16(21)10-14/h4-11,17,23H,1-3H3
InChIKeyXGHKKNDYAJGAEQ-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.39
Rot. Bonds3

About methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 67851106) has the molecular formula C20H19IN2O2 and a molecular weight of 446.29 g/mol. Its IUPAC name is methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID67851106
Molecular FormulaC20H19IN2O2
Molecular Weight446.29 g/mol
Exact Mass446.05
IUPAC Namemethyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=CC1c1ccc(-c2cccc(I)c2)nc1
InChIInChI=1S/C20H19IN2O2/c1-12-9-17(19(13(2)23-12)20(24)25-3)15-7-8-18(22-11-15)14-5-4-6-16(21)10-14/h4-11,17,23H,1-3H3
InChIKeyXGHKKNDYAJGAEQ-UHFFFAOYSA-N
XLogP4.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 67851106) is methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=CC1c1ccc(-c2cccc(I)c2)nc1.
What is the InChIKey of methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XGHKKNDYAJGAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O2/c1-12-9-17(19(13(2)23-12)20(24)25-3)15-7-8-18(22-11-15)14-5-4-6-16(21)10-14/h4-11,17,23H,1-3H3.
What are the key properties of methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 446.29 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3-iodophenyl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67851106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).