2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone

C36H48N4O4 — CID 156809002

IUPAC2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CN2CCN(C(=O)C34CC5CC(C3)CC(c3ccc(OCC(=O)N6CCN(C)CC6)cc3)(C5)C4)CC2)cc1
InChIInChI=1S/C36H48N4O4/c1-37-11-15-39(16-12-37)33(41)25-44-32-9-5-30(6-10-32)35-20-28-19-29(21-35)23-36(22-28,26-35)34(42)40-17-13-38(14-18-40)24-27-3-7-31(43-2)8-4-27/h3-10,28-29H,11-26H2,1-2H3
InChIKeyJSEFWCFCMCPUIZ-UHFFFAOYSA-N
MW600.80 g/mol
LogP4.03
Rot. Bonds8

About 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 156809002) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID156809002
Molecular FormulaC36H48N4O4
Molecular Weight600.80 g/mol
Exact Mass600.37
IUPAC Name2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CN2CCN(C(=O)C34CC5CC(C3)CC(c3ccc(OCC(=O)N6CCN(C)CC6)cc3)(C5)C4)CC2)cc1
InChIInChI=1S/C36H48N4O4/c1-37-11-15-39(16-12-37)33(41)25-44-32-9-5-30(6-10-32)35-20-28-19-29(21-35)23-36(22-28,26-35)34(42)40-17-13-38(14-18-40)24-27-3-7-31(43-2)8-4-27/h3-10,28-29H,11-26H2,1-2H3
InChIKeyJSEFWCFCMCPUIZ-UHFFFAOYSA-N
XLogP4.03
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.80
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone 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 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 156809002) is 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc(CN2CCN(C(=O)C34CC5CC(C3)CC(c3ccc(OCC(=O)N6CCN(C)CC6)cc3)(C5)C4)CC2)cc1.
What is the InChIKey of 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JSEFWCFCMCPUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-37-11-15-39(16-12-37)33(41)25-44-32-9-5-30(6-10-32)35-20-28-19-29(21-35)23-36(22-28,26-35)34(42)40-17-13-38(14-18-40)24-27-3-7-31(43-2)8-4-27/h3-10,28-29H,11-26H2,1-2H3.
What are the key properties of 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 600.80 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 156809002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).