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

C39H41N3O5 — CID 88523499

IUPAC5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OC(C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)=C(C)NC(C=O)=C2C(=O)OC(C)C)c1
InChIInChI=1S/C39H41N3O5/c1-6-29-14-13-19-32(24-29)35-34(27(4)40-33(25-43)36(35)39(45)46-26(2)3)38(44)47-28(5)41-20-22-42(23-21-41)37(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h1,7-19,24-26,28,35,37,40H,20-23H2,2-5H3
InChIKeyLQTRCMKAXQHIEL-UHFFFAOYSA-N
MW631.77 g/mol
LogP5.33
Rot. Bonds10

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

5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88523499) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88523499
Molecular FormulaC39H41N3O5
Molecular Weight631.77 g/mol
Exact Mass631.30
IUPAC Name5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OC(C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)=C(C)NC(C=O)=C2C(=O)OC(C)C)c1
InChIInChI=1S/C39H41N3O5/c1-6-29-14-13-19-32(24-29)35-34(27(4)40-33(25-43)36(35)39(45)46-26(2)3)38(44)47-28(5)41-20-22-42(23-21-41)37(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h1,7-19,24-26,28,35,37,40H,20-23H2,2-5H3
InChIKeyLQTRCMKAXQHIEL-UHFFFAOYSA-N
XLogP5.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88523499) is 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OC(C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)=C(C)NC(C=O)=C2C(=O)OC(C)C)c1.
What is the InChIKey of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LQTRCMKAXQHIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-6-29-14-13-19-32(24-29)35-34(27(4)40-33(25-43)36(35)39(45)46-26(2)3)38(44)47-28(5)41-20-22-42(23-21-41)37(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h1,7-19,24-26,28,35,37,40H,20-23H2,2-5H3.
What are the key properties of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 631.77 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88523499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).