3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate

C24H32N2O5 — CID 54121446

IUPAC3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC2CCCCC2)C1c1cccnc1
InChIInChI=1S/C24H32N2O5/c1-16-20(23(27)30-13-12-29-3)22(19-10-7-11-25-14-19)21(17(2)26-16)24(28)31-15-18-8-5-4-6-9-18/h7,10-11,14,18,21-22H,4-6,8-9,12-13,15H2,1-3H3
InChIKeyNNYTZUQQXWLXDS-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.84
Rot. Bonds8

About 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate

3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54121446) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54121446
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC2CCCCC2)C1c1cccnc1
InChIInChI=1S/C24H32N2O5/c1-16-20(23(27)30-13-12-29-3)22(19-10-7-11-25-14-19)21(17(2)26-16)24(28)31-15-18-8-5-4-6-9-18/h7,10-11,14,18,21-22H,4-6,8-9,12-13,15H2,1-3H3
InChIKeyNNYTZUQQXWLXDS-UHFFFAOYSA-N
XLogP3.84
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54121446) is 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC2CCCCC2)C1c1cccnc1.
What is the InChIKey of 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NNYTZUQQXWLXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-16-20(23(27)30-13-12-29-3)22(19-10-7-11-25-14-19)21(17(2)26-16)24(28)31-15-18-8-5-4-6-9-18/h7,10-11,14,18,21-22H,4-6,8-9,12-13,15H2,1-3H3.
What are the key properties of 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54121446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).