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

C30H34N4O4 — CID 54295313

IUPAC5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C30H34N4O4/c1-5-37-29(35)26-21(2)32-22(3)27(28(26)24-12-9-13-25(18-24)34-15-14-31-20-34)30(36)38-17-16-33(4)19-23-10-7-6-8-11-23/h6-15,18,20,26,28H,5,16-17,19H2,1-4H3
InChIKeySAJUGXJJRZPNQC-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.56
Rot. Bonds10

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

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54295313) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54295313
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C30H34N4O4/c1-5-37-29(35)26-21(2)32-22(3)27(28(26)24-12-9-13-25(18-24)34-15-14-31-20-34)30(36)38-17-16-33(4)19-23-10-7-6-8-11-23/h6-15,18,20,26,28H,5,16-17,19H2,1-4H3
InChIKeySAJUGXJJRZPNQC-UHFFFAOYSA-N
XLogP4.56
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54295313) is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SAJUGXJJRZPNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-5-37-29(35)26-21(2)32-22(3)27(28(26)24-12-9-13-25(18-24)34-15-14-31-20-34)30(36)38-17-16-33(4)19-23-10-7-6-8-11-23/h6-15,18,20,26,28H,5,16-17,19H2,1-4H3.
What are the key properties of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54295313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).