methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate

C40H46N2O5 — CID 161413687

IUPACmethyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CCC(=O)C34CC5CC(C3)CC(c3ccccc3)(C5)C4)CC2)cc1
InChIInChI=1S/C40H46N2O5/c1-46-38(45)32-13-11-29(12-14-32)27-47-35-10-6-5-7-33(35)26-41-17-19-42(20-18-41)37(44)16-15-36(43)40-24-30-21-31(25-40)23-39(22-30,28-40)34-8-3-2-4-9-34/h2-14,30-31H,15-28H2,1H3
InChIKeyVVULYOOGZNXXSR-UHFFFAOYSA-N
MW634.82 g/mol
LogP6.58
Rot. Bonds11

About methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate (PubChem CID 161413687) has the molecular formula C40H46N2O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
PubChem CID161413687
Molecular FormulaC40H46N2O5
Molecular Weight634.82 g/mol
Exact Mass634.34
IUPAC Namemethyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CCC(=O)C34CC5CC(C3)CC(c3ccccc3)(C5)C4)CC2)cc1
InChIInChI=1S/C40H46N2O5/c1-46-38(45)32-13-11-29(12-14-32)27-47-35-10-6-5-7-33(35)26-41-17-19-42(20-18-41)37(44)16-15-36(43)40-24-30-21-31(25-40)23-39(22-30,28-40)34-8-3-2-4-9-34/h2-14,30-31H,15-28H2,1H3
InChIKeyVVULYOOGZNXXSR-UHFFFAOYSA-N
XLogP6.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
CID 123192640
2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98163076
2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 71262836
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161313
2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane
CID 159466670
2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 156809002
1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one
CID 159393211
(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
CID 98367386
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110398993
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 119876167

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate (CID 161413687) is methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CCC(=O)C34CC5CC(C3)CC(c3ccccc3)(C5)C4)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The InChIKey is VVULYOOGZNXXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O5/c1-46-38(45)32-13-11-29(12-14-32)27-47-35-10-6-5-7-33(35)26-41-17-19-42(20-18-41)37(44)16-15-36(43)40-24-30-21-31(25-40)23-39(22-30,28-40)34-8-3-2-4-9-34/h2-14,30-31H,15-28H2,1H3.
What are the key properties of methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate has a molecular weight of 634.82 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 161413687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).