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

C80H102N16O18 — CID 137133254

IUPACN-[2-[bis[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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)NCCOCCOCC(=O)NCCOCCOCCNC(=O)COc3ccc4ncccc4c3)CCC(=O)NCCOCCOCC(=O)NCCOCCOCCNC(=O)COc3ccc4ncccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C80H102N16O18/c1-94-30-32-96(33-31-94)61-51-65(77-70(52-61)92-79(93-77)60-8-13-68-69(50-60)91-78(90-68)57-6-9-62(97)10-7-57)80(104)89-20-29-95(27-16-71(98)83-21-34-109-44-46-111-53-73(100)85-23-36-105-40-42-107-38-25-87-75(102)55-113-63-11-14-66-58(48-63)4-2-18-81-66)28-17-72(99)84-22-35-110-45-47-112-54-74(101)86-24-37-106-41-43-108-39-26-88-76(103)56-114-64-12-15-67-59(49-64)5-3-19-82-67/h2-15,18-19,48-52,97H,16-17,20-47,53-56H2,1H3,(H,83,98)(H,84,99)(H,85,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,91)(H,92,93)
InChIKeyHSEMZGZFVOKVCC-UHFFFAOYSA-N
MW1575.79 g/mol
LogP3.13
Rot. Bonds53

About N-[2-[bis[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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 137133254) has the molecular formula C80H102N16O18 and a molecular weight of 1575.79 g/mol. Its IUPAC name is N-[2-[bis[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
PubChem CID137133254
Molecular FormulaC80H102N16O18
Molecular Weight1575.79 g/mol
Exact Mass1574.76
IUPAC NameN-[2-[bis[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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)NCCOCCOCC(=O)NCCOCCOCCNC(=O)COc3ccc4ncccc4c3)CCC(=O)NCCOCCOCC(=O)NCCOCCOCCNC(=O)COc3ccc4ncccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C80H102N16O18/c1-94-30-32-96(33-31-94)61-51-65(77-70(52-61)92-79(93-77)60-8-13-68-69(50-60)91-78(90-68)57-6-9-62(97)10-7-57)80(104)89-20-29-95(27-16-71(98)83-21-34-109-44-46-111-53-73(100)85-23-36-105-40-42-107-38-25-87-75(102)55-113-63-11-14-66-58(48-63)4-2-18-81-66)28-17-72(99)84-22-35-110-45-47-112-54-74(101)86-24-37-106-41-43-108-39-26-88-76(103)56-114-64-12-15-67-59(49-64)5-3-19-82-67/h2-15,18-19,48-52,97H,16-17,20-47,53-56H2,1H3,(H,83,98)(H,84,99)(H,85,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,91)(H,92,93)
InChIKeyHSEMZGZFVOKVCC-UHFFFAOYSA-N
XLogP3.13
TPSA409.09 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds53
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.79
LogP ≤ 53.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-[2-[bis[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (CID 137133254) is N-[2-[bis[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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)NCCOCCOCC(=O)NCCOCCOCCNC(=O)COc3ccc4ncccc4c3)CCC(=O)NCCOCCOCC(=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-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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 HSEMZGZFVOKVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H102N16O18/c1-94-30-32-96(33-31-94)61-51-65(77-70(52-61)92-79(93-77)60-8-13-68-69(50-60)91-78(90-68)57-6-9-62(97)10-7-57)80(104)89-20-29-95(27-16-71(98)83-21-34-109-44-46-111-53-73(100)85-23-36-105-40-42-107-38-25-87-75(102)55-113-63-11-14-66-58(48-63)4-2-18-81-66)28-17-72(99)84-22-35-110-45-47-112-54-74(101)86-24-37-106-41-43-108-39-26-88-76(103)56-114-64-12-15-67-59(49-64)5-3-19-82-67/h2-15,18-19,48-52,97H,16-17,20-47,53-56H2,1H3,(H,83,98)(H,84,99)(H,85,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,91)(H,92,93).
What are the key properties of N-[2-[bis[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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 1575.79 g/mol, XLogP of 3.13, 53 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-[(2-quinolin-6-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]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 137133254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).