[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

IUPAC[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
SMILESCN1CCN(Cc2c(OC(=O)N3CCC(N4CCCCC4)CC3)ccc3[nH]c(C(=O)c4cc5cc(NC(=O)Nc6cc(C(C)(C)C)on6)ccc5o4)cc23)CC1
InChIInChI=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)
InChIKeyXAYCCHOUDDLREM-UHFFFAOYSA-N
MW764.93 g/mol
LogP7.27
Rot. Bonds8

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 CID171772426
Molecular FormulaC42H52N8O6
Molecular Weight764.93 g/mol
Exact Mass764.40
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
SMILESCN1CCN(Cc2c(OC(=O)N3CCC(N4CCCCC4)CC3)ccc3[nH]c(C(=O)c4cc5cc(NC(=O)Nc6cc(C(C)(C)C)on6)ccc5o4)cc23)CC1
InChIInChI=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)
InChIKeyXAYCCHOUDDLREM-UHFFFAOYSA-N
XLogP7.27
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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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).