3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate

C27H40N2O3 — CID 10551106

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCOc1ccccc1N1CCN(CCCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1
InChIInChI=1S/C27H40N2O3/c1-26-15-21-14-22(16-26)18-27(17-21,20-26)19-25(30)32-13-5-8-28-9-11-29(12-10-28)23-6-3-4-7-24(23)31-2/h3-4,6-7,21-22H,5,8-20H2,1-2H3/t21-,22+,26?,27?
InChIKeyNXURKWUKPYJXSL-PRSBGKBPSA-N
MW440.63 g/mol
LogP4.75
Rot. Bonds8

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate

3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (PubChem CID 10551106) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
PubChem CID10551106
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCOc1ccccc1N1CCN(CCCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1
InChIInChI=1S/C27H40N2O3/c1-26-15-21-14-22(16-26)18-27(17-21,20-26)19-25(30)32-13-5-8-28-9-11-29(12-10-28)23-6-3-4-7-24(23)31-2/h3-4,6-7,21-22H,5,8-20H2,1-2H3/t21-,22+,26?,27?
InChIKeyNXURKWUKPYJXSL-PRSBGKBPSA-N
XLogP4.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl tricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 4742716
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;hydrochloride
CID 45262451
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982247
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[4.3.1.13,8]undecane
CID 14986829
2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
CID 15124082
3-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-yladamantane-1-carboxamide
CID 57403172
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
CID 139624835

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (CID 10551106) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate is COc1ccccc1N1CCN(CCCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The InChIKey is NXURKWUKPYJXSL-PRSBGKBPSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-26-15-21-14-22(16-26)18-27(17-21,20-26)19-25(30)32-13-5-8-28-9-11-29(12-10-28)23-6-3-4-7-24(23)31-2/h3-4,6-7,21-22H,5,8-20H2,1-2H3/t21-,22+,26?,27?.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate has a molecular weight of 440.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate is sourced from PubChem (CID 10551106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).