1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid

C22H29N3O6 — CID 67706980

About 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid

1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid (PubChem CID 67706980) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
• PubChem CID: 67706980
• Molecular Formula: C22H29N3O6
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.21
• IUPAC Name: 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
• SMILES: COc1cc(C=CC(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC.c1cc[nH]c1
• InChI: InChI=1S/C18H24N2O6.C4H5N/c1-24-14-10-13(11-15(25-2)18(14)26-3)4-5-16(21)20-8-6-19(7-9-20)12-17(22)23;1-2-4-5-3-1/h4-5,10-11H,6-9,12H2,1-3H3,(H,22,23);1-5H
• InChIKey: UQQFEMMBKIEQHS-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 104.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?

The IUPAC name of 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid (CID 67706980) is 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid is COc1cc(C=CC(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC.c1cc[nH]c1.

What is the InChIKey of 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?

The InChIKey is UQQFEMMBKIEQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6.C4H5N/c1-24-14-10-13(11-15(25-2)18(14)26-3)4-5-16(21)20-8-6-19(7-9-20)12-17(22)23;1-2-4-5-3-1/h4-5,10-11H,6-9,12H2,1-3H3,(H,22,23);1-5H.

What are the key properties of 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?

1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 67706980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).