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

C27H42Cl2N2O3 — CID 45262366

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C27H40N2O3.2ClH/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;2*1H/t21-,22+,26?,27?;;
InChIKeyPLFVHDWZMSFLBU-APGIBZQFSA-N
MW513.55 g/mol
LogP5.59
Rot. Bonds8

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

3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride (PubChem CID 45262366) has the molecular formula C27H42Cl2N2O3 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
PubChem CID45262366
Molecular FormulaC27H42Cl2N2O3
Molecular Weight513.55 g/mol
Exact Mass512.26
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C27H40N2O3.2ClH/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;2*1H/t21-,22+,26?,27?;;
InChIKeyPLFVHDWZMSFLBU-APGIBZQFSA-N
XLogP5.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.59
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

Nbump
CID 64622
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]tricyclo[3.3.1.13,7]decane-1-carboxamide Dihydrochloride
CID 45265256
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide
CID 15818986
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
CID 45262459
N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
CID 45262467
N-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}adamantane-1-carboxamide
CID 10250209
2-Adamantan-1-yl-N-[4-(3-morpholin-4-yl-propoxy)-phenyl]-acetamide
CID 45270006
(2R)-1-Cyclohexyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-methyl-2-phenyl-1-butanone
CID 57375967
1-(1-Adamantyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 4880390
1-(adamantylcarbonyl)-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-L-prolinamide
CID 44431017
3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45262372
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl (5S)-tricyclo[3.3.1.03,7]nonane-3-carboxylate;dihydrochloride
CID 45262373

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;dihydrochloride?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride (CID 45262366) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride is COc1ccccc1N1CCN(CCCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1.Cl.Cl.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
The InChIKey is PLFVHDWZMSFLBU-APGIBZQFSA-N. The full InChI is InChI=1S/C27H40N2O3.2ClH/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;2*1H/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;dihydrochloride?
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride has a molecular weight of 513.55 g/mol, XLogP of 5.59, 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;dihydrochloride is sourced from PubChem (CID 45262366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).