1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine

C27H36ClN3 — CID 127045960

IUPAC1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine
SMILESCc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H36ClN3/c1-18-11-24(19(2)31(18)26-5-3-25(28)4-6-26)17-29-7-9-30(10-8-29)27-22-13-20-12-21(15-22)16-23(27)14-20/h3-6,11,20-23,27H,7-10,12-17H2,1-2H3
InChIKeyLIWIJSPTYXSICR-UHFFFAOYSA-N
MW438.06 g/mol
LogP5.69
Rot. Bonds4

About 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine

1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine (PubChem CID 127045960) has the molecular formula C27H36ClN3 and a molecular weight of 438.06 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine
PubChem CID127045960
Molecular FormulaC27H36ClN3
Molecular Weight438.06 g/mol
Exact Mass437.26
IUPAC Name1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine
SMILESCc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H36ClN3/c1-18-11-24(19(2)31(18)26-5-3-25(28)4-6-26)17-29-7-9-30(10-8-29)27-22-13-20-12-21(15-22)16-23(27)14-20/h3-6,11,20-23,27H,7-10,12-17H2,1-2H3
InChIKeyLIWIJSPTYXSICR-UHFFFAOYSA-N
XLogP5.69
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.06
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine?
The IUPAC name of 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine (CID 127045960) is 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine?
The canonical SMILES for 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine is Cc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine?
The InChIKey is LIWIJSPTYXSICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3/c1-18-11-24(19(2)31(18)26-5-3-25(28)4-6-26)17-29-7-9-30(10-8-29)27-22-13-20-12-21(15-22)16-23(27)14-20/h3-6,11,20-23,27H,7-10,12-17H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine?
1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine has a molecular weight of 438.06 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]piperazine is sourced from PubChem (CID 127045960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).