1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine

C30H43N3 — CID 127045961

IUPAC1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine
SMILESCc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C30H43N3/c1-20(2)25-5-7-29(8-6-25)33-21(3)13-28(22(33)4)19-31-9-11-32(12-10-31)30-26-15-23-14-24(17-26)18-27(30)16-23/h5-8,13,20,23-24,26-27,30H,9-12,14-19H2,1-4H3
InChIKeyYNOUKGFTOPZUGJ-UHFFFAOYSA-N
MW445.70 g/mol
LogP6.16
Rot. Bonds5

About 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine

1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine (PubChem CID 127045961) has the molecular formula C30H43N3 and a molecular weight of 445.70 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine
PubChem CID127045961
Molecular FormulaC30H43N3
Molecular Weight445.70 g/mol
Exact Mass445.35
IUPAC Name1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine
SMILESCc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C30H43N3/c1-20(2)25-5-7-29(8-6-25)33-21(3)13-28(22(33)4)19-31-9-11-32(12-10-31)30-26-15-23-14-24(17-26)18-27(30)16-23/h5-8,13,20,23-24,26-27,30H,9-12,14-19H2,1-4H3
InChIKeyYNOUKGFTOPZUGJ-UHFFFAOYSA-N
XLogP6.16
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-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

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine?
The IUPAC name of 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine (CID 127045961) is 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine?
The canonical SMILES for 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine is Cc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine?
The InChIKey is YNOUKGFTOPZUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3/c1-20(2)25-5-7-29(8-6-25)33-21(3)13-28(22(33)4)19-31-9-11-32(12-10-31)30-26-15-23-14-24(17-26)18-27(30)16-23/h5-8,13,20,23-24,26-27,30H,9-12,14-19H2,1-4H3.
What are the key properties of 1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine?
1-(2-adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine has a molecular weight of 445.70 g/mol, XLogP of 6.16, 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-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine is sourced from PubChem (CID 127045961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).