3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate

C18H22N2O4 — CID 4964070

IUPAC3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccnc1
InChIInChI=1S/C18H22N2O4/c1-10(2)24-18(22)15-12(4)20-11(3)14(17(21)23-5)16(15)13-7-6-8-19-9-13/h6-10,16,20H,1-5H3
InChIKeyFNCSMTOSQNOOSP-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.44
Rot. Bonds4

About 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4964070) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4964070
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccnc1
InChIInChI=1S/C18H22N2O4/c1-10(2)24-18(22)15-12(4)20-11(3)14(17(21)23-5)16(15)13-7-6-8-19-9-13/h6-10,16,20H,1-5H3
InChIKeyFNCSMTOSQNOOSP-UHFFFAOYSA-N
XLogP2.44
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4964070) is 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccnc1.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FNCSMTOSQNOOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-10(2)24-18(22)15-12(4)20-11(3)14(17(21)23-5)16(15)13-7-6-8-19-9-13/h6-10,16,20H,1-5H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4964070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).