N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide

C28H38N4O4 — CID 87482283

About N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide

N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 87482283) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
• PubChem CID: 87482283
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
• SMILES: C#CC1CN(C(=O)C(CC(C)C)NC(=O)c2ccc(N3CCN(CCC)CC3)cc2)C2C(=O)COC12
• InChI: InChI=1S/C28H38N4O4/c1-5-11-30-12-14-31(15-13-30)22-9-7-21(8-10-22)27(34)29-23(16-19(3)4)28(35)32-17-20(6-2)26-25(32)24(33)18-36-26/h2,7-10,19-20,23,25-26H,5,11-18H2,1,3-4H3,(H,29,34)
• InChIKey: MELUPMJKQWVOPA-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?

The IUPAC name of N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (CID 87482283) is N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is C#CC1CN(C(=O)C(CC(C)C)NC(=O)c2ccc(N3CCN(CCC)CC3)cc2)C2C(=O)COC12.

What is the InChIKey of N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?

The InChIKey is MELUPMJKQWVOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-5-11-30-12-14-31(15-13-30)22-9-7-21(8-10-22)27(34)29-23(16-19(3)4)28(35)32-17-20(6-2)26-25(32)24(33)18-36-26/h2,7-10,19-20,23,25-26H,5,11-18H2,1,3-4H3,(H,29,34).

What are the key properties of N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?

N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 494.64 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 87482283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).