4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

C27H33N5O3 — CID 23392362

About 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (PubChem CID 23392362) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
• PubChem CID: 23392362
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCCN3CCN(c4ncccn4)CC3)cc2)C1
• InChI: InChI=1S/C27H33N5O3/c1-20-16-23-19-35-25(34)27(23,17-20)18-21-4-6-22(7-5-21)24(33)28-10-3-11-31-12-14-32(15-13-31)26-29-8-2-9-30-26/h2,4-9,23H,1,3,10-19H2,(H,28,33)
• InChIKey: ATGCHJFEZIDLTD-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?

The IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (CID 23392362) is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?

The canonical SMILES for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCCN3CCN(c4ncccn4)CC3)cc2)C1.

What is the InChIKey of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?

The InChIKey is ATGCHJFEZIDLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-20-16-23-19-35-25(34)27(23,17-20)18-21-4-6-22(7-5-21)24(33)28-10-3-11-31-12-14-32(15-13-31)26-29-8-2-9-30-26/h2,4-9,23H,1,3,10-19H2,(H,28,33).

What are the key properties of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?

4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide has a molecular weight of 475.59 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 23392362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).