N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

C74H68N16O3 — CID 138618305

IUPACN-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(NCCCn7cc(-c8cccc(NC(=O)c9ccc(-c%10nc%11cc(-c%12ccc%13[nH]c(-c%14ccc(C(=O)NCCN(C)C)cc%14)nc%13c%12)ccc%11[nH]%10)cc9)c8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C74H68N16O3/c1-88(2)36-7-39-93-59-28-20-49(21-29-59)72-81-63-33-25-55(44-67(63)85-72)54-24-32-62-66(43-54)84-71(80-62)48-18-26-57(27-19-48)75-34-6-37-90-45-68(86-87-90)56-8-5-9-58(40-56)77-74(92)51-16-12-47(13-17-51)70-79-61-31-23-53(42-65(61)83-70)52-22-30-60-64(41-52)82-69(78-60)46-10-14-50(15-11-46)73(91)76-35-38-89(3)4/h5,8-33,40-45,75H,6-7,34-39H2,1-4H3,(H,76,91)(H,77,92)(H,78,82)(H,79,83)(H,80,84)(H,81,85)
InChIKeyXFULSGIEQXVGJV-UHFFFAOYSA-N
MW1229.47 g/mol
LogP13.83
Rot. Bonds23

About N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138618305) has the molecular formula C74H68N16O3 and a molecular weight of 1229.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138618305
Molecular FormulaC74H68N16O3
Molecular Weight1229.47 g/mol
Exact Mass1228.57
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(NCCCn7cc(-c8cccc(NC(=O)c9ccc(-c%10nc%11cc(-c%12ccc%13[nH]c(-c%14ccc(C(=O)NCCN(C)C)cc%14)nc%13c%12)ccc%11[nH]%10)cc9)c8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C74H68N16O3/c1-88(2)36-7-39-93-59-28-20-49(21-29-59)72-81-63-33-25-55(44-67(63)85-72)54-24-32-62-66(43-54)84-71(80-62)48-18-26-57(27-19-48)75-34-6-37-90-45-68(86-87-90)56-8-5-9-58(40-56)77-74(92)51-16-12-47(13-17-51)70-79-61-31-23-53(42-65(61)83-70)52-22-30-60-64(41-52)82-69(78-60)46-10-14-50(15-11-46)73(91)76-35-38-89(3)4/h5,8-33,40-45,75H,6-7,34-39H2,1-4H3,(H,76,91)(H,77,92)(H,78,82)(H,79,83)(H,80,84)(H,81,85)
InChIKeyXFULSGIEQXVGJV-UHFFFAOYSA-N
XLogP13.83
TPSA231.37 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001229.47
LogP ≤ 513.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138618305) is N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(NCCCn7cc(-c8cccc(NC(=O)c9ccc(-c%10nc%11cc(-c%12ccc%13[nH]c(-c%14ccc(C(=O)NCCN(C)C)cc%14)nc%13c%12)ccc%11[nH]%10)cc9)c8)nn7)cc6)nc5c4)ccc3[nH]2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is XFULSGIEQXVGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68N16O3/c1-88(2)36-7-39-93-59-28-20-49(21-29-59)72-81-63-33-25-55(44-67(63)85-72)54-24-32-62-66(43-54)84-71(80-62)48-18-26-57(27-19-48)75-34-6-37-90-45-68(86-87-90)56-8-5-9-58(40-56)77-74(92)51-16-12-47(13-17-51)70-79-61-31-23-53(42-65(61)83-70)52-22-30-60-64(41-52)82-69(78-60)46-10-14-50(15-11-46)73(91)76-35-38-89(3)4/h5,8-33,40-45,75H,6-7,34-39H2,1-4H3,(H,76,91)(H,77,92)(H,78,82)(H,79,83)(H,80,84)(H,81,85).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 1229.47 g/mol, XLogP of 13.83, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138618305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).