methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate

C39H45N3O6 — CID 45487546

IUPACmethyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7cccc(OC)c7)CC6)(C5)C3)C4)cc2)c1
InChIInChI=1S/C39H45N3O6/c1-46-34-8-3-5-27(18-34)24-41-13-15-42(16-14-41)37(45)39-22-28-17-29(23-39)21-38(20-28,26-39)31-9-11-33(12-10-31)48-25-35(43)40-32-7-4-6-30(19-32)36(44)47-2/h3-12,18-19,28-29H,13-17,20-26H2,1-2H3,(H,40,43)
InChIKeyBXHVZWNKTMYVHE-UHFFFAOYSA-N
MW651.80 g/mol
LogP5.68
Rot. Bonds10

About methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate

methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate (PubChem CID 45487546) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate
PubChem CID45487546
Molecular FormulaC39H45N3O6
Molecular Weight651.80 g/mol
Exact Mass651.33
IUPAC Namemethyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7cccc(OC)c7)CC6)(C5)C3)C4)cc2)c1
InChIInChI=1S/C39H45N3O6/c1-46-34-8-3-5-27(18-34)24-41-13-15-42(16-14-41)37(45)39-22-28-17-29(23-39)21-38(20-28,26-39)31-9-11-33(12-10-31)48-25-35(43)40-32-7-4-6-30(19-32)36(44)47-2/h3-12,18-19,28-29H,13-17,20-26H2,1-2H3,(H,40,43)
InChIKeyBXHVZWNKTMYVHE-UHFFFAOYSA-N
XLogP5.68
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate (CID 45487546) is methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7cccc(OC)c7)CC6)(C5)C3)C4)cc2)c1.
What is the InChIKey of methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The InChIKey is BXHVZWNKTMYVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-46-34-8-3-5-27(18-34)24-41-13-15-42(16-14-41)37(45)39-22-28-17-29(23-39)21-38(20-28,26-39)31-9-11-33(12-10-31)48-25-35(43)40-32-7-4-6-30(19-32)36(44)47-2/h3-12,18-19,28-29H,13-17,20-26H2,1-2H3,(H,40,43).
What are the key properties of methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate?
methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 651.80 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 45487546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).