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

C60H64N14O8 — CID 137133253

IUPACN-[2-[bis[3-oxo-3-[2-[(2-quinolin-6-yloxyacetyl)amino]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)NCCNC(=O)COc3ccc4ncccc4c3)CCC(=O)NCCNC(=O)COc3ccc4ncccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C60H64N14O8/c1-72-28-30-74(31-29-72)43-35-47(57-52(36-43)70-59(71-57)42-8-13-50-51(34-42)69-58(68-50)39-6-9-44(75)10-7-39)60(80)67-24-27-73(25-16-53(76)63-20-22-65-55(78)37-81-45-11-14-48-40(32-45)4-2-18-61-48)26-17-54(77)64-21-23-66-56(79)38-82-46-12-15-49-41(33-46)5-3-19-62-49/h2-15,18-19,32-36,75H,16-17,20-31,37-38H2,1H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,69)(H,70,71)
InChIKeyTYXMSPVHCZLHDL-UHFFFAOYSA-N
MW1109.26 g/mol
LogP4.76
Rot. Bonds25

About N-[2-[bis[3-oxo-3-[2-[(2-quinolin-6-yloxyacetyl)amino]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-quinolin-6-yloxyacetyl)amino]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 137133253) has the molecular formula C60H64N14O8 and a molecular weight of 1109.26 g/mol. Its IUPAC name is N-[2-[bis[3-oxo-3-[2-[(2-quinolin-6-yloxyacetyl)amino]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-quinolin-6-yloxyacetyl)amino]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
PubChem CID137133253
Molecular FormulaC60H64N14O8
Molecular Weight1109.26 g/mol
Exact Mass1108.50
IUPAC NameN-[2-[bis[3-oxo-3-[2-[(2-quinolin-6-yloxyacetyl)amino]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)NCCNC(=O)COc3ccc4ncccc4c3)CCC(=O)NCCNC(=O)COc3ccc4ncccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C60H64N14O8/c1-72-28-30-74(31-29-72)43-35-47(57-52(36-43)70-59(71-57)42-8-13-50-51(34-42)69-58(68-50)39-6-9-44(75)10-7-39)60(80)67-24-27-73(25-16-53(76)63-20-22-65-55(78)37-81-45-11-14-48-40(32-45)4-2-18-61-48)26-17-54(77)64-21-23-66-56(79)38-82-46-12-15-49-41(33-46)5-3-19-62-49/h2-15,18-19,32-36,75H,16-17,20-31,37-38H2,1H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,69)(H,70,71)
InChIKeyTYXMSPVHCZLHDL-UHFFFAOYSA-N
XLogP4.76
TPSA277.05 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.26
LogP ≤ 54.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[bis[3-oxo-3-[2-[(2-quinolin-6-yloxyacetyl)amino]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-quinolin-6-yloxyacetyl)amino]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-quinolin-6-yloxyacetyl)amino]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (CID 137133253) is N-[2-[bis[3-oxo-3-[2-[(2-quinolin-6-yloxyacetyl)amino]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-quinolin-6-yloxyacetyl)amino]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-quinolin-6-yloxyacetyl)amino]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)NCCNC(=O)COc3ccc4ncccc4c3)CCC(=O)NCCNC(=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-quinolin-6-yloxyacetyl)amino]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is TYXMSPVHCZLHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N14O8/c1-72-28-30-74(31-29-72)43-35-47(57-52(36-43)70-59(71-57)42-8-13-50-51(34-42)69-58(68-50)39-6-9-44(75)10-7-39)60(80)67-24-27-73(25-16-53(76)63-20-22-65-55(78)37-81-45-11-14-48-40(32-45)4-2-18-61-48)26-17-54(77)64-21-23-66-56(79)38-82-46-12-15-49-41(33-46)5-3-19-62-49/h2-15,18-19,32-36,75H,16-17,20-31,37-38H2,1H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,69)(H,70,71).
What are the key properties of N-[2-[bis[3-oxo-3-[2-[(2-quinolin-6-yloxyacetyl)amino]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-quinolin-6-yloxyacetyl)amino]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 1109.26 g/mol, XLogP of 4.76, 25 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[3-oxo-3-[2-[(2-quinolin-6-yloxyacetyl)amino]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 137133253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).