5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C32H35N3O4 — CID 10098355

IUPAC5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(-c2cccnc2)c1
InChIInChI=1S/C32H35N3O4/c1-5-38-31(36)28-22(2)34-23(3)29(32(37)39-18-17-35(4)21-24-11-7-6-8-12-24)30(28)26-14-9-13-25(19-26)27-15-10-16-33-20-27/h6-16,19-20,30,34H,5,17-18,21H2,1-4H3
InChIKeyXMXYBZVYITZPQW-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.22
Rot. Bonds10

About 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10098355) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10098355
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(-c2cccnc2)c1
InChIInChI=1S/C32H35N3O4/c1-5-38-31(36)28-22(2)34-23(3)29(32(37)39-18-17-35(4)21-24-11-7-6-8-12-24)30(28)26-14-9-13-25(19-26)27-15-10-16-33-20-27/h6-16,19-20,30,34H,5,17-18,21H2,1-4H3
InChIKeyXMXYBZVYITZPQW-UHFFFAOYSA-N
XLogP5.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10098355) is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(-c2cccnc2)c1.
What is the InChIKey of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XMXYBZVYITZPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-5-38-31(36)28-22(2)34-23(3)29(32(37)39-18-17-35(4)21-24-11-7-6-8-12-24)30(28)26-14-9-13-25(19-26)27-15-10-16-33-20-27/h6-16,19-20,30,34H,5,17-18,21H2,1-4H3.
What are the key properties of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 525.65 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10098355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).