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

C37H40N4O4 — CID 88523533

IUPAC5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OCCC3CNCCN3C(c3ccccc3)c3ccccc3)=C(C)NC(N)=C2C(=O)OCC)c1
InChIInChI=1S/C37H40N4O4/c1-4-26-13-12-18-29(23-26)32-31(25(3)40-35(38)33(32)37(43)44-5-2)36(42)45-22-19-30-24-39-20-21-41(30)34(27-14-8-6-9-15-27)28-16-10-7-11-17-28/h1,6-18,23,30,32,34,39-40H,5,19-22,24,38H2,2-3H3
InChIKeyVUAFOGAUQOLZJC-UHFFFAOYSA-N
MW604.75 g/mol
LogP4.36
Rot. Bonds10

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

5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88523533) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88523533
Molecular FormulaC37H40N4O4
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC Name5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OCCC3CNCCN3C(c3ccccc3)c3ccccc3)=C(C)NC(N)=C2C(=O)OCC)c1
InChIInChI=1S/C37H40N4O4/c1-4-26-13-12-18-29(23-26)32-31(25(3)40-35(38)33(32)37(43)44-5-2)36(42)45-22-19-30-24-39-20-21-41(30)34(27-14-8-6-9-15-27)28-16-10-7-11-17-28/h1,6-18,23,30,32,34,39-40H,5,19-22,24,38H2,2-3H3
InChIKeyVUAFOGAUQOLZJC-UHFFFAOYSA-N
XLogP4.36
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.36
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-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88523533) is 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OCCC3CNCCN3C(c3ccccc3)c3ccccc3)=C(C)NC(N)=C2C(=O)OCC)c1.
What is the InChIKey of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VUAFOGAUQOLZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-4-26-13-12-18-29(23-26)32-31(25(3)40-35(38)33(32)37(43)44-5-2)36(42)45-22-19-30-24-39-20-21-41(30)34(27-14-8-6-9-15-27)28-16-10-7-11-17-28/h1,6-18,23,30,32,34,39-40H,5,19-22,24,38H2,2-3H3.
What are the key properties of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 604.75 g/mol, XLogP of 4.36, 10 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-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88523533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).