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

C26H38N4O — CID 15724505

IUPAC1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one
SMILESCC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIInChI=1S/C26H38N4O/c1-21(2)24-9-6-7-10-25(24)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
InChIKeyITQRUODJAHLNPZ-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.37
Rot. Bonds6

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

1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one (PubChem CID 15724505) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one
PubChem CID15724505
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC Name1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one
SMILESCC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIInChI=1S/C26H38N4O/c1-21(2)24-9-6-7-10-25(24)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
InChIKeyITQRUODJAHLNPZ-UHFFFAOYSA-N
XLogP4.37
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one (CID 15724505) is 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)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-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one is CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1.
What is the InChIKey of 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one?
The InChIKey is ITQRUODJAHLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O/c1-21(2)24-9-6-7-10-25(24)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-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one?
1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one has a molecular weight of 422.62 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azepan-2-one is sourced from PubChem (CID 15724505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).