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

C25H36N4O — CID 15724500

IUPAC1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
SMILESCC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIInChI=1S/C25H36N4O/c1-20(2)23-8-4-5-9-24(23)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3
InChIKeyHJPQWOMFLXBLKB-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.98
Rot. Bonds6

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

1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one (PubChem CID 15724500) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
PubChem CID15724500
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
SMILESCC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIInChI=1S/C25H36N4O/c1-20(2)23-8-4-5-9-24(23)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3
InChIKeyHJPQWOMFLXBLKB-UHFFFAOYSA-N
XLogP3.98
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.98
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]piperidin-2-one?
The IUPAC name of 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one (CID 15724500) is 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-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]piperidin-2-one?
The canonical SMILES for 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one is CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=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]piperidin-2-one?
The InChIKey is HJPQWOMFLXBLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-20(2)23-8-4-5-9-24(23)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3.
What are the key properties of 1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one?
1-[[1-methyl-5-[[4-(2-propan-2-ylphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one has a molecular weight of 408.59 g/mol, XLogP of 3.98, 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]piperidin-2-one is sourced from PubChem (CID 15724500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).