N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

C66H78N16O12 — CID 137133252

IUPACN-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3ccc4nccnc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4nccnc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C66H78N16O12/c1-80-26-28-82(29-27-80)47-39-51(63-58(40-47)78-65(79-63)46-4-9-54-57(38-46)77-64(76-54)45-2-5-48(83)6-3-45)66(88)75-18-25-81(23-12-59(84)71-19-30-89-34-36-91-32-21-73-61(86)43-93-49-7-10-52-55(41-49)69-16-14-67-52)24-13-60(85)72-20-31-90-35-37-92-33-22-74-62(87)44-94-50-8-11-53-56(42-50)70-17-15-68-53/h2-11,14-17,38-42,83H,12-13,18-37,43-44H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79)
InChIKeyVUFOUILOACTLQD-UHFFFAOYSA-N
MW1287.45 g/mol
LogP3.62
Rot. Bonds37

About N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 137133252) has the molecular formula C66H78N16O12 and a molecular weight of 1287.45 g/mol. Its IUPAC name is N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
PubChem CID137133252
Molecular FormulaC66H78N16O12
Molecular Weight1287.45 g/mol
Exact Mass1286.60
IUPAC NameN-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3ccc4nccnc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4nccnc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C66H78N16O12/c1-80-26-28-82(29-27-80)47-39-51(63-58(40-47)78-65(79-63)46-4-9-54-57(38-46)77-64(76-54)45-2-5-48(83)6-3-45)66(88)75-18-25-81(23-12-59(84)71-19-30-89-34-36-91-32-21-73-61(86)43-93-49-7-10-52-55(41-49)69-16-14-67-52)24-13-60(85)72-20-31-90-35-37-92-33-22-74-62(87)44-94-50-8-11-53-56(42-50)70-17-15-68-53/h2-11,14-17,38-42,83H,12-13,18-37,43-44H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79)
InChIKeyVUFOUILOACTLQD-UHFFFAOYSA-N
XLogP3.62
TPSA339.75 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.45
LogP ≤ 53.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (CID 137133252) is N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is CN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3ccc4nccnc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4nccnc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is VUFOUILOACTLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N16O12/c1-80-26-28-82(29-27-80)47-39-51(63-58(40-47)78-65(79-63)46-4-9-54-57(38-46)77-64(76-54)45-2-5-48(83)6-3-45)66(88)75-18-25-81(23-12-59(84)71-19-30-89-34-36-91-32-21-73-61(86)43-93-49-7-10-52-55(41-49)69-16-14-67-52)24-13-60(85)72-20-31-90-35-37-92-33-22-74-62(87)44-94-50-8-11-53-56(42-50)70-17-15-68-53/h2-11,14-17,38-42,83H,12-13,18-37,43-44H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79).
What are the key properties of N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 1287.45 g/mol, XLogP of 3.62, 37 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinoxalin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 137133252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).