(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C30H32N6O4 — CID 90378165

About (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90378165) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

• Compound Name: (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
• PubChem CID: 90378165
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
• SMILES: CC(C)(CN=[N+]=[N-])OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(-c3ccc4c(c3)CCO4)cc1)C1CC1)C2
• InChI: InChI=1S/C30H32N6O4/c1-30(2,18-32-34-31)40-29(38)35-17-23-16-25(10-11-26(23)33-35)36(24-8-9-24)28(37)20-5-3-19(4-6-20)21-7-12-27-22(15-21)13-14-39-27/h3-7,12,15,17,24-25H,8-11,13-14,16,18H2,1-2H3
• InChIKey: AVPZWTKKMNTGSE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 122.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90378165) is (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

What is the SMILES notation for (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The canonical SMILES for (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(CN=[N+]=[N-])OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(-c3ccc4c(c3)CCO4)cc1)C1CC1)C2.

What is the InChIKey of (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The InChIKey is AVPZWTKKMNTGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-30(2,18-32-34-31)40-29(38)35-17-23-16-25(10-11-26(23)33-35)36(24-8-9-24)28(37)20-5-3-19(4-6-20)21-7-12-27-22(15-21)13-14-39-27/h3-7,12,15,17,24-25H,8-11,13-14,16,18H2,1-2H3.

What are the key properties of (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90378165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).