1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea

C26H26N6O5 — CID 22100084

About 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea

1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea (PubChem CID 22100084) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea
• PubChem CID: 22100084
• Molecular Formula: C26H26N6O5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea
• SMILES: O=C(NCc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3C2CCCCC2)c1)Nc1ccccc1
• InChI: InChI=1S/C26H26N6O5/c33-24-25(34)31(19-9-5-2-6-10-19)21-14-22(23(32(36)37)13-20(21)29-24)30-12-11-17(16-30)15-27-26(35)28-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,16,19H,2,5-6,9-10,15H2,(H,29,33)(H2,27,28,35)
• InChIKey: VMAPXVKYAVCBKQ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 144.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea?

The IUPAC name of 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea (CID 22100084) is 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea.

What is the SMILES notation for 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea?

The canonical SMILES for 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea is O=C(NCc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3C2CCCCC2)c1)Nc1ccccc1.

What is the InChIKey of 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea?

The InChIKey is VMAPXVKYAVCBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c33-24-25(34)31(19-9-5-2-6-10-19)21-14-22(23(32(36)37)13-20(21)29-24)30-12-11-17(16-30)15-27-26(35)28-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,16,19H,2,5-6,9-10,15H2,(H,29,33)(H2,27,28,35).

What are the key properties of 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea?

1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea has a molecular weight of 502.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 22100084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).