1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one

C25H36N4O2 — CID 15724479

IUPAC1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one
SMILESCOc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIInChI=1S/C25H36N4O2/c1-26-21(12-13-22(26)20-29-14-8-4-3-5-11-25(29)30)19-27-15-17-28(18-16-27)23-9-6-7-10-24(23)31-2/h6-7,9-10,12-13H,3-5,8,11,14-20H2,1-2H3
InChIKeyIXXYHUVMEBTGED-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.65
Rot. Bonds6

About 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one

1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one (PubChem CID 15724479) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one.

Molecular Properties

Compound Name1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one
PubChem CID15724479
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one
SMILESCOc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIInChI=1S/C25H36N4O2/c1-26-21(12-13-22(26)20-29-14-8-4-3-5-11-25(29)30)19-27-15-17-28(18-16-27)23-9-6-7-10-24(23)31-2/h6-7,9-10,12-13H,3-5,8,11,14-20H2,1-2H3
InChIKeyIXXYHUVMEBTGED-UHFFFAOYSA-N
XLogP3.65
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one
CID 46905409
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 11798444
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one
CID 10836245
butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide
CID 46905398
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 46054193
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9034189
1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione
CID 18738366
1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one
CID 15724498
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one;1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one;1-[[(5R)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
CID 158144954
1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
CID 25001078

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one?
The IUPAC name of 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one (CID 15724479) is 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one.
What is the SMILES notation for 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one?
The canonical SMILES for 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one is COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1.
What is the InChIKey of 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one?
The InChIKey is IXXYHUVMEBTGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-26-21(12-13-22(26)20-29-14-8-4-3-5-11-25(29)30)19-27-15-17-28(18-16-27)23-9-6-7-10-24(23)31-2/h6-7,9-10,12-13H,3-5,8,11,14-20H2,1-2H3.
What are the key properties of 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one?
1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one has a molecular weight of 424.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one is sourced from PubChem (CID 15724479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).