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

C28H39N7O4 — CID 145477152

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

N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 145477152) has the molecular formula C28H39N7O4 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-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)-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
• PubChem CID: 145477152
• Molecular Formula: C28H39N7O4
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.31
• IUPAC Name: N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
• SMILES: CCCN1CCN(c2ccc(C(=O)NC(C=O)(C3CCCCC3)N3CC(N=[N+]=[N-])C4OCC(=O)C43)cc2)CC1
• InChI: InChI=1S/C28H39N7O4/c1-2-12-33-13-15-34(16-14-33)22-10-8-20(9-11-22)27(38)30-28(19-36,21-6-4-3-5-7-21)35-17-23(31-32-29)26-25(35)24(37)18-39-26/h8-11,19,21,23,25-26H,2-7,12-18H2,1H3,(H,30,38)
• InChIKey: WNSZCDRBEFJFIF-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 130.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	2.75
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': 'aldehyde', '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)-1-cyclohexyl-2-oxoethyl]-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)-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (CID 145477152) is N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-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)-1-cyclohexyl-2-oxoethyl]-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)-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(=O)NC(C=O)(C3CCCCC3)N3CC(N=[N+]=[N-])C4OCC(=O)C43)cc2)CC1.

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

The InChIKey is WNSZCDRBEFJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4/c1-2-12-33-13-15-34(16-14-33)22-10-8-20(9-11-22)27(38)30-28(19-36,21-6-4-3-5-7-21)35-17-23(31-32-29)26-25(35)24(37)18-39-26/h8-11,19,21,23,25-26H,2-7,12-18H2,1H3,(H,30,38).

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

N-[1-(6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 537.67 g/mol, XLogP of 2.75, 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)-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 145477152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).