N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinolin-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

C68H80N14O12 — CID 137133246

IUPACN-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinolin-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)COc3ccc4ncccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ncccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C68H80N14O12/c1-80-28-30-82(31-29-80)51-43-55(65-60(44-51)78-67(79-65)50-8-13-58-59(42-50)77-66(76-58)47-6-9-52(83)10-7-47)68(88)75-20-27-81(25-16-61(84)71-21-32-89-36-38-91-34-23-73-63(86)45-93-53-11-14-56-48(40-53)4-2-18-69-56)26-17-62(85)72-22-33-90-37-39-92-35-24-74-64(87)46-94-54-12-15-57-49(41-54)5-3-19-70-57/h2-15,18-19,40-44,83H,16-17,20-39,45-46H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79)
InChIKeyLJKZBVJBGOXOJE-UHFFFAOYSA-N
MW1285.47 g/mol
LogP4.83
Rot. Bonds37

About N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinolin-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-quinolin-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 137133246) has the molecular formula C68H80N14O12 and a molecular weight of 1285.47 g/mol. Its IUPAC name is N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinolin-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-quinolin-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 CID137133246
Molecular FormulaC68H80N14O12
Molecular Weight1285.47 g/mol
Exact Mass1284.61
IUPAC NameN-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinolin-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)COc3ccc4ncccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ncccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C68H80N14O12/c1-80-28-30-82(31-29-80)51-43-55(65-60(44-51)78-67(79-65)50-8-13-58-59(42-50)77-66(76-58)47-6-9-52(83)10-7-47)68(88)75-20-27-81(25-16-61(84)71-21-32-89-36-38-91-34-23-73-63(86)45-93-53-11-14-56-48(40-53)4-2-18-69-56)26-17-62(85)72-22-33-90-37-39-92-35-24-74-64(87)46-94-54-12-15-57-49(41-54)5-3-19-70-57/h2-15,18-19,40-44,83H,16-17,20-39,45-46H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79)
InChIKeyLJKZBVJBGOXOJE-UHFFFAOYSA-N
XLogP4.83
TPSA313.97 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.47
LogP ≤ 54.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinolin-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-quinolin-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-quinolin-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 137133246) is N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinolin-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-quinolin-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-quinolin-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)COc3ccc4ncccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ncccc4c3)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-quinolin-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 LJKZBVJBGOXOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80N14O12/c1-80-28-30-82(31-29-80)51-43-55(65-60(44-51)78-67(79-65)50-8-13-58-59(42-50)77-66(76-58)47-6-9-52(83)10-7-47)68(88)75-20-27-81(25-16-61(84)71-21-32-89-36-38-91-34-23-73-63(86)45-93-53-11-14-56-48(40-53)4-2-18-69-56)26-17-62(85)72-22-33-90-37-39-92-35-24-74-64(87)46-94-54-12-15-57-49(41-54)5-3-19-70-57/h2-15,18-19,40-44,83H,16-17,20-39,45-46H2,1H3,(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-quinolin-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-quinolin-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 1285.47 g/mol, XLogP of 4.83, 37 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-quinolin-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 137133246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).