2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C51H57N11O3 — CID 59237006

IUPAC2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN1CCN(C(C(=O)N2CCC[C@H]2c2nc3ccc(-c4cnc(-c5cccc6[nH]c([C@@H]7CCCN7C(=O)C(c7ccccc7)N7CCN(C)CC7)nc56)o4)cc3[nH]2)c2ccccc2)CC1
InChIInChI=1S/C51H57N11O3/c1-57-24-28-59(29-25-57)45(34-12-5-3-6-13-34)50(63)61-22-10-18-41(61)47-53-38-21-20-36(32-40(38)55-47)43-33-52-49(65-43)37-16-9-17-39-44(37)56-48(54-39)42-19-11-23-62(42)51(64)46(35-14-7-4-8-15-35)60-30-26-58(2)27-31-60/h3-9,12-17,20-21,32-33,41-42,45-46H,10-11,18-19,22-31H2,1-2H3,(H,53,55)(H,54,56)/t41-,42-,45?,46?/m0/s1
InChIKeyHICRODBGWYJLGQ-KJLUANBESA-N
MW872.09 g/mol
LogP7.07
Rot. Bonds10

About 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59237006) has the molecular formula C51H57N11O3 and a molecular weight of 872.09 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID59237006
Molecular FormulaC51H57N11O3
Molecular Weight872.09 g/mol
Exact Mass871.46
IUPAC Name2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN1CCN(C(C(=O)N2CCC[C@H]2c2nc3ccc(-c4cnc(-c5cccc6[nH]c([C@@H]7CCCN7C(=O)C(c7ccccc7)N7CCN(C)CC7)nc56)o4)cc3[nH]2)c2ccccc2)CC1
InChIInChI=1S/C51H57N11O3/c1-57-24-28-59(29-25-57)45(34-12-5-3-6-13-34)50(63)61-22-10-18-41(61)47-53-38-21-20-36(32-40(38)55-47)43-33-52-49(65-43)37-16-9-17-39-44(37)56-48(54-39)42-19-11-23-62(42)51(64)46(35-14-7-4-8-15-35)60-30-26-58(2)27-31-60/h3-9,12-17,20-21,32-33,41-42,45-46H,10-11,18-19,22-31H2,1-2H3,(H,53,55)(H,54,56)/t41-,42-,45?,46?/m0/s1
InChIKeyHICRODBGWYJLGQ-KJLUANBESA-N
XLogP7.07
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.09
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 59237006) is 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN1CCN(C(C(=O)N2CCC[C@H]2c2nc3ccc(-c4cnc(-c5cccc6[nH]c([C@@H]7CCCN7C(=O)C(c7ccccc7)N7CCN(C)CC7)nc56)o4)cc3[nH]2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is HICRODBGWYJLGQ-KJLUANBESA-N. The full InChI is InChI=1S/C51H57N11O3/c1-57-24-28-59(29-25-57)45(34-12-5-3-6-13-34)50(63)61-22-10-18-41(61)47-53-38-21-20-36(32-40(38)55-47)43-33-52-49(65-43)37-16-9-17-39-44(37)56-48(54-39)42-19-11-23-62(42)51(64)46(35-14-7-4-8-15-35)60-30-26-58(2)27-31-60/h3-9,12-17,20-21,32-33,41-42,45-46H,10-11,18-19,22-31H2,1-2H3,(H,53,55)(H,54,56)/t41-,42-,45?,46?/m0/s1.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 872.09 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59237006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).