5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C36H37FN4O4 — CID 88523558

IUPAC5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(F)c1C1C(C(=O)OCCC2CNCCN2C(c2ccccc2)c2ccccc2)=C(C)NC(N)=C1C(=O)OC
InChIInChI=1S/C36H37FN4O4/c1-4-24-16-11-17-28(37)30(24)31-29(23(2)40-34(38)32(31)35(42)44-3)36(43)45-21-18-27-22-39-19-20-41(27)33(25-12-7-5-8-13-25)26-14-9-6-10-15-26/h1,5-17,27,31,33,39-40H,18-22,38H2,2-3H3
InChIKeyFUDQXMVYYZNLFE-UHFFFAOYSA-N
MW608.71 g/mol
LogP4.11
Rot. Bonds9

About 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88523558) has the molecular formula C36H37FN4O4 and a molecular weight of 608.71 g/mol. Its IUPAC name is 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88523558
Molecular FormulaC36H37FN4O4
Molecular Weight608.71 g/mol
Exact Mass608.28
IUPAC Name5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(F)c1C1C(C(=O)OCCC2CNCCN2C(c2ccccc2)c2ccccc2)=C(C)NC(N)=C1C(=O)OC
InChIInChI=1S/C36H37FN4O4/c1-4-24-16-11-17-28(37)30(24)31-29(23(2)40-34(38)32(31)35(42)44-3)36(43)45-21-18-27-22-39-19-20-41(27)33(25-12-7-5-8-13-25)26-14-9-6-10-15-26/h1,5-17,27,31,33,39-40H,18-22,38H2,2-3H3
InChIKeyFUDQXMVYYZNLFE-UHFFFAOYSA-N
XLogP4.11
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88523558) is 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(F)c1C1C(C(=O)OCCC2CNCCN2C(c2ccccc2)c2ccccc2)=C(C)NC(N)=C1C(=O)OC.
What is the InChIKey of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FUDQXMVYYZNLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O4/c1-4-24-16-11-17-28(37)30(24)31-29(23(2)40-34(38)32(31)35(42)44-3)36(43)45-21-18-27-22-39-19-20-41(27)33(25-12-7-5-8-13-25)26-14-9-6-10-15-26/h1,5-17,27,31,33,39-40H,18-22,38H2,2-3H3.
What are the key properties of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 608.71 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88523558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).