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

C39H45N3O6 — CID 45487545

IUPACmethyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7ccc(OC)cc7)CC6)(C5)C3)C4)cc2)c1
InChIInChI=1S/C39H45N3O6/c1-46-33-10-6-27(7-11-33)24-41-14-16-42(17-15-41)37(45)39-22-28-18-29(23-39)21-38(20-28,26-39)31-8-12-34(13-9-31)48-25-35(43)40-32-5-3-4-30(19-32)36(44)47-2/h3-13,19,28-29H,14-18,20-26H2,1-2H3,(H,40,43)
InChIKeyKLUCUOQHRAOQQT-UHFFFAOYSA-N
MW651.80 g/mol
LogP5.68
Rot. Bonds10

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

methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate (PubChem CID 45487545) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate
PubChem CID45487545
Molecular FormulaC39H45N3O6
Molecular Weight651.80 g/mol
Exact Mass651.33
IUPAC Namemethyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7ccc(OC)cc7)CC6)(C5)C3)C4)cc2)c1
InChIInChI=1S/C39H45N3O6/c1-46-33-10-6-27(7-11-33)24-41-14-16-42(17-15-41)37(45)39-22-28-18-29(23-39)21-38(20-28,26-39)31-8-12-34(13-9-31)48-25-35(43)40-32-5-3-4-30(19-32)36(44)47-2/h3-13,19,28-29H,14-18,20-26H2,1-2H3,(H,40,43)
InChIKeyKLUCUOQHRAOQQT-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate (CID 45487545) is methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7ccc(OC)cc7)CC6)(C5)C3)C4)cc2)c1.
What is the InChIKey of methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The InChIKey is KLUCUOQHRAOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-46-33-10-6-27(7-11-33)24-41-14-16-42(17-15-41)37(45)39-22-28-18-29(23-39)21-38(20-28,26-39)31-8-12-34(13-9-31)48-25-35(43)40-32-5-3-4-30(19-32)36(44)47-2/h3-13,19,28-29H,14-18,20-26H2,1-2H3,(H,40,43).
What are the key properties of methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate?
methyl 3-[[2-[4-[3-[4-[(4-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-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 45487545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).