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

C32H37Cl2N3 — CID 127046554

IUPAC1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine
SMILESCc1c(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C32H37Cl2N3/c1-21-27(19-31(24-2-4-28(33)5-3-24)37(21)30-8-6-29(34)7-9-30)20-35-10-12-36(13-11-35)32-25-15-22-14-23(17-25)18-26(32)16-22/h2-9,19,22-23,25-26,32H,10-18,20H2,1H3
InChIKeyHKTPHLZUUBGEHN-UHFFFAOYSA-N
MW534.58 g/mol
LogP7.70
Rot. Bonds5

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

1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine (PubChem CID 127046554) has the molecular formula C32H37Cl2N3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine
PubChem CID127046554
Molecular FormulaC32H37Cl2N3
Molecular Weight534.58 g/mol
Exact Mass533.24
IUPAC Name1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine
SMILESCc1c(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C32H37Cl2N3/c1-21-27(19-31(24-2-4-28(33)5-3-24)37(21)30-8-6-29(34)7-9-30)20-35-10-12-36(13-11-35)32-25-15-22-14-23(17-25)18-26(32)16-22/h2-9,19,22-23,25-26,32H,10-18,20H2,1H3
InChIKeyHKTPHLZUUBGEHN-UHFFFAOYSA-N
XLogP7.70
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]-N-methylmethanamine
CID 171350366
1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 997983
1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
CID 86582025
2-[4-(2-adamantyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17266977
1-(2-adamantyl)-4-[(4-bromophenyl)methyl]piperazine
CID 22193882
1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 22193877
1-[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-N-methylmethanamine
CID 171342960
2-[4-(2-adamantyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 22193970
4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane
CID 86581874
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-1,1-dimethyl-1,4-thiazinane
CID 129159716
2-[4-(2-adamantyl)piperazin-1-yl]-N-(2,4-dichlorophenyl)acetamide
CID 22193927
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl-trimethylazanium iodide
CID 10412266

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine?
The IUPAC name of 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine (CID 127046554) is 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine?
The canonical SMILES for 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine is Cc1c(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine?
The InChIKey is HKTPHLZUUBGEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3/c1-21-27(19-31(24-2-4-28(33)5-3-24)37(21)30-8-6-29(34)7-9-30)20-35-10-12-36(13-11-35)32-25-15-22-14-23(17-25)18-26(32)16-22/h2-9,19,22-23,25-26,32H,10-18,20H2,1H3.
What are the key properties of 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine?
1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine has a molecular weight of 534.58 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine is sourced from PubChem (CID 127046554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).