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

C26H39Cl3N2O2 — CID 45265576

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2.Cl.Cl
InChIInChI=1S/C26H37ClN2O2.2ClH/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(30)31-11-3-6-28-7-9-29(10-8-28)23-5-2-4-22(27)13-23;;/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3;2*1H/t20-,21+,25?,26?;;
InChIKeyWIKZJBXLELQJEG-APOFEONESA-N
MW517.97 g/mol
LogP6.24
Rot. Bonds7

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

3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride (PubChem CID 45265576) has the molecular formula C26H39Cl3N2O2 and a molecular weight of 517.97 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
PubChem CID45265576
Molecular FormulaC26H39Cl3N2O2
Molecular Weight517.97 g/mol
Exact Mass516.21
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2.Cl.Cl
InChIInChI=1S/C26H37ClN2O2.2ClH/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(30)31-11-3-6-28-7-9-29(10-8-28)23-5-2-4-22(27)13-23;;/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3;2*1H/t20-,21+,25?,26?;;
InChIKeyWIKZJBXLELQJEG-APOFEONESA-N
XLogP6.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride (CID 45265576) is 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2.Cl.Cl.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
The InChIKey is WIKZJBXLELQJEG-APOFEONESA-N. The full InChI is InChI=1S/C26H37ClN2O2.2ClH/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(30)31-11-3-6-28-7-9-29(10-8-28)23-5-2-4-22(27)13-23;;/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3;2*1H/t20-,21+,25?,26?;;.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride has a molecular weight of 517.97 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride is sourced from PubChem (CID 45265576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).