N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide

C25H35N7O5 — CID 145477125

About N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide

N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 145477125) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
• PubChem CID: 145477125
• Molecular Formula: C25H35N7O5
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
• SMILES: CCCN1CCN(c2ccc(C(=O)NC(C(=O)N3CC(N=[N+]=[N-])C4OCC(=O)C43)C(C)OC)cc2)CC1
• InChI: InChI=1S/C25H35N7O5/c1-4-9-30-10-12-31(13-11-30)18-7-5-17(6-8-18)24(34)27-21(16(2)36-3)25(35)32-14-19(28-29-26)23-22(32)20(33)15-37-23/h5-8,16,19,21-23H,4,9-15H2,1-3H3,(H,27,34)
• InChIKey: NNDQIJVQIYGZOD-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 140.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (CID 145477125) is N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(=O)NC(C(=O)N3CC(N=[N+]=[N-])C4OCC(=O)C43)C(C)OC)cc2)CC1.

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

The InChIKey is NNDQIJVQIYGZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-4-9-30-10-12-31(13-11-30)18-7-5-17(6-8-18)24(34)27-21(16(2)36-3)25(35)32-14-19(28-29-26)23-22(32)20(33)15-37-23/h5-8,16,19,21-23H,4,9-15H2,1-3H3,(H,27,34).

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

N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 513.60 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 145477125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).