(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one

C23H33N3O3 — CID 124838922

About (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 124838922) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 124838922
• Molecular Formula: C23H33N3O3
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.25
• IUPAC Name: (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)o1
• InChI: InChI=1S/C23H33N3O3/c1-17-15-20(17)21-8-6-19(29-21)7-9-22(27)25-13-11-24(12-14-25)16-23(28)26-10-4-3-5-18(26)2/h6-9,17-18,20H,3-5,10-16H2,1-2H3/b9-7+/t17-,18-,20+/m1/s1
• InChIKey: OPNBHGFMVUMHFF-ZYMBUUQJSA-N
• XLogP: 2.96
• TPSA: 57.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one (CID 124838922) is (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one is C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)o1.

What is the InChIKey of (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is OPNBHGFMVUMHFF-ZYMBUUQJSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17-15-20(17)21-8-6-19(29-21)7-9-22(27)25-13-11-24(12-14-25)16-23(28)26-10-4-3-5-18(26)2/h6-9,17-18,20H,3-5,10-16H2,1-2H3/b9-7+/t17-,18-,20+/m1/s1.

What are the key properties of (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 399.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 124838922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).