butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one

C28H40N4O6 — CID 46905409

About butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one

butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one (PubChem CID 46905409) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one.

Molecular Properties

• Compound Name: butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one
• PubChem CID: 46905409
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one
• SMILES: COc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H34N4O2.C4H6O4/c1-25-20(10-11-21(25)19-28-13-6-5-9-24(28)29)12-14-26-15-17-27(18-16-26)22-7-3-4-8-23(22)30-2;5-3(6)1-2-4(7)8/h3-4,7-8,10-11H,5-6,9,12-19H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: JMWDVUGNJUZUEV-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 115.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one?

The IUPAC name of butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one (CID 46905409) is butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one.

What is the SMILES notation for butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one?

The canonical SMILES for butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one is COc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one?

The InChIKey is JMWDVUGNJUZUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.C4H6O4/c1-25-20(10-11-21(25)19-28-13-6-5-9-24(28)29)12-14-26-15-17-27(18-16-26)22-7-3-4-8-23(22)30-2;5-3(6)1-2-4(7)8/h3-4,7-8,10-11H,5-6,9,12-19H2,1-2H3;1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one?

butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one has a molecular weight of 528.65 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one is sourced from PubChem (CID 46905409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).