[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C₄₂H₅₂N₈O₆ — CID 171772426

About [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 171772426) has the molecular formula C₄₂H₅₂N₈O₆ and a molecular weight of 764.93 g/mol. Its IUPAC name is [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 171772426
• Molecular Formula: C₄₂H₅₂N₈O₆
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.40
• IUPAC Name: [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CN1CCN(Cc2c(OC(=O)N3CCC(N4CCCCC4)CC3)ccc3[nH]c(C(=O)c4cc5cc(NC(=O)Nc6cc(C(C)(C)C)on6)ccc5o4)cc23)CC1
• InChI: InChI=1S/C42H52N8O6/c1-42(2,3)37-25-38(46-56-37)45-40(52)43-28-8-10-34-27(22-28)23-36(54-34)39(51)33-24-30-31(26-48-20-18-47(4)19-21-48)35(11-9-32(30)44-33)55-41(53)50-16-12-29(13-17-50)49-14-6-5-7-15-49/h8-11,22-25,29,44H,5-7,12-21,26H2,1-4H3,(H2,43,45,46,52)
• InChIKey: XAYCCHOUDDLREM-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 152.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 171772426) is [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CN1CCN(Cc2c(OC(=O)N3CCC(N4CCCCC4)CC3)ccc3[nH]c(C(=O)c4cc5cc(NC(=O)Nc6cc(C(C)(C)C)on6)ccc5o4)cc23)CC1.

What is the InChIKey of [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is XAYCCHOUDDLREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-42(2,3)37-25-38(46-56-37)45-40(52)43-28-8-10-34-27(22-28)23-36(54-34)39(51)33-24-30-31(26-48-20-18-47(4)19-21-48)35(11-9-32(30)44-33)55-41(53)50-16-12-29(13-17-50)49-14-6-5-7-15-49/h8-11,22-25,29,44H,5-7,12-21,26H2,1-4H3,(H2,43,45,46,52).

What are the key properties of [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 764.93 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 171772426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171772426 — identifiers, structure, computed properties (public domain)

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