1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one

C26H38N4O2 — CID 15724476

IUPAC1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIInChI=1S/C26H38N4O2/c1-21(2)32-25-10-7-6-9-24(25)29-17-15-28(16-18-29)19-22-12-13-23(27(22)3)20-30-14-8-4-5-11-26(30)31/h6-7,9-10,12-13,21H,4-5,8,11,14-20H2,1-3H3
InChIKeyVKPKXWTZHUMWST-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.04
Rot. Bonds7

About 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one

1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one (PubChem CID 15724476) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one
PubChem CID15724476
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIInChI=1S/C26H38N4O2/c1-21(2)32-25-10-7-6-9-24(25)29-17-15-28(16-18-29)19-22-12-13-23(27(22)3)20-30-14-8-4-5-11-26(30)31/h6-7,9-10,12-13,21H,4-5,8,11,14-20H2,1-3H3
InChIKeyVKPKXWTZHUMWST-UHFFFAOYSA-N
XLogP4.04
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one 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-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one (CID 15724476) is 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one is CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1.
What is the InChIKey of 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one?
The InChIKey is VKPKXWTZHUMWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-21(2)32-25-10-7-6-9-24(25)29-17-15-28(16-18-29)19-22-12-13-23(27(22)3)20-30-14-8-4-5-11-26(30)31/h6-7,9-10,12-13,21H,4-5,8,11,14-20H2,1-3H3.
What are the key properties of 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one?
1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one has a molecular weight of 438.62 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one is sourced from PubChem (CID 15724476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).