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

C26H37ClN2O2 — CID 10646976

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2
InChIInChI=1S/C26H37ClN2O2/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/t20-,21+,25?,26?
InChIKeyPWBZPONGFFOUBD-JGSRLKPESA-N
MW445.05 g/mol
LogP5.39
Rot. Bonds7

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

3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (PubChem CID 10646976) has the molecular formula C26H37ClN2O2 and a molecular weight of 445.05 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
PubChem CID10646976
Molecular FormulaC26H37ClN2O2
Molecular Weight445.05 g/mol
Exact Mass444.25
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2
InChIInChI=1S/C26H37ClN2O2/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/t20-,21+,25?,26?
InChIKeyPWBZPONGFFOUBD-JGSRLKPESA-N
XLogP5.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.05
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Lobuprofen
CID 175781
US9802924, Entry 28
CID 86273862
US9802924, Entry 27
CID 86274098
2(3H)-Furanone, dihydro-3-((4-(3-chlorophenyl)-1-piperazinyl)methyl)-4-phenyl-
CID 3062960
Adamantanyl 4-(3-chlorophenyl)piperazinyl ketone
CID 3157434
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
CID 45262413
3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride
CID 45262422
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
CID 45262430
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265265
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265576
3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45265592
[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70688371

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?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (CID 10646976) is 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The InChIKey is PWBZPONGFFOUBD-JGSRLKPESA-N. The full InChI is InChI=1S/C26H37ClN2O2/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/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?
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate has a molecular weight of 445.05 g/mol, XLogP of 5.39, 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 is sourced from PubChem (CID 10646976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).