methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate

C38H41N3O5 — CID 123968812

IUPACmethyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C(c2ccccc2)N2CCN(C(=O)CNC(=O)C34CC5CC6CC(C3)C654)CC2)cc1
InChIInChI=1S/C38H41N3O5/c1-45-35(43)27-13-11-25(12-14-27)24-46-32-10-6-5-9-31(32)34(26-7-3-2-4-8-26)41-17-15-40(16-18-41)33(42)23-39-36(44)37-21-29-19-28-20-30(22-37)38(28,29)37/h2-14,28-30,34H,15-24H2,1H3,(H,39,44)
InChIKeyBSMLCDUCTUBCIV-UHFFFAOYSA-N
MW619.76 g/mol
LogP4.84
Rot. Bonds10

About methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate (PubChem CID 123968812) has the molecular formula C38H41N3O5 and a molecular weight of 619.76 g/mol. Its IUPAC name is methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
PubChem CID123968812
Molecular FormulaC38H41N3O5
Molecular Weight619.76 g/mol
Exact Mass619.30
IUPAC Namemethyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C(c2ccccc2)N2CCN(C(=O)CNC(=O)C34CC5CC6CC(C3)C654)CC2)cc1
InChIInChI=1S/C38H41N3O5/c1-45-35(43)27-13-11-25(12-14-27)24-46-32-10-6-5-9-31(32)34(26-7-3-2-4-8-26)41-17-15-40(16-18-41)33(42)23-39-36(44)37-21-29-19-28-20-30(22-37)38(28,29)37/h2-14,28-30,34H,15-24H2,1H3,(H,39,44)
InChIKeyBSMLCDUCTUBCIV-UHFFFAOYSA-N
XLogP4.84
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.76
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]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
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2-ethoxybenzamide
CID 27670539
methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
CID 92682652
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 144527604
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4034310
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 29263072
(4-benzhydrylpiperazin-1-yl)-(2-phenylmethoxyphenyl)methanone
CID 4946404
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
CID 161413687

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate (CID 123968812) is methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2C(c2ccccc2)N2CCN(C(=O)CNC(=O)C34CC5CC6CC(C3)C654)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The InChIKey is BSMLCDUCTUBCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O5/c1-45-35(43)27-13-11-25(12-14-27)24-46-32-10-6-5-9-31(32)34(26-7-3-2-4-8-26)41-17-15-40(16-18-41)33(42)23-39-36(44)37-21-29-19-28-20-30(22-37)38(28,29)37/h2-14,28-30,34H,15-24H2,1H3,(H,39,44).
What are the key properties of methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate has a molecular weight of 619.76 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 123968812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).