N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide

C59H64N12O4 — CID 71588783

IUPACN-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(-c5ccc(OCCCCCCCOc6ccc(-c7nc8ccc(-c9nc%10ccc(C(=O)NCCCN(C)C)cc%10[nH]9)cc8[nH]7)cc6)cc5)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C59H64N12O4/c1-70(2)30-10-28-60-58(72)42-18-26-48-52(36-42)68-56(64-48)40-16-24-46-50(34-40)66-54(62-46)38-12-20-44(21-13-38)74-32-8-6-5-7-9-33-75-45-22-14-39(15-23-45)55-63-47-25-17-41(35-51(47)67-55)57-65-49-27-19-43(37-53(49)69-57)59(73)61-29-11-31-71(3)4/h12-27,34-37H,5-11,28-33H2,1-4H3,(H,60,72)(H,61,73)(H,62,66)(H,63,67)(H,64,68)(H,65,69)
InChIKeyVJJWLJYDXSKQAA-UHFFFAOYSA-N
MW1005.24 g/mol
LogP10.63
Rot. Bonds24

About N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide

N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 71588783) has the molecular formula C59H64N12O4 and a molecular weight of 1005.24 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
PubChem CID71588783
Molecular FormulaC59H64N12O4
Molecular Weight1005.24 g/mol
Exact Mass1004.52
IUPAC NameN-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(-c5ccc(OCCCCCCCOc6ccc(-c7nc8ccc(-c9nc%10ccc(C(=O)NCCCN(C)C)cc%10[nH]9)cc8[nH]7)cc6)cc5)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C59H64N12O4/c1-70(2)30-10-28-60-58(72)42-18-26-48-52(36-42)68-56(64-48)40-16-24-46-50(34-40)66-54(62-46)38-12-20-44(21-13-38)74-32-8-6-5-7-9-33-75-45-22-14-39(15-23-45)55-63-47-25-17-41(35-51(47)67-55)57-65-49-27-19-43(37-53(49)69-57)59(73)61-29-11-31-71(3)4/h12-27,34-37H,5-11,28-33H2,1-4H3,(H,60,72)(H,61,73)(H,62,66)(H,63,67)(H,64,68)(H,65,69)
InChIKeyVJJWLJYDXSKQAA-UHFFFAOYSA-N
XLogP10.63
TPSA197.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.24
LogP ≤ 510.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

Mchb-1
CID 44561533
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-phenoxyphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58226517
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491521
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-[4-(carboxymethyloxy)phenyl]propanoic acid
CID 489251
3-{[4-(1H-1,3-Benzodiazol-2-YL)phenyl]amino}-2-[(furan-2-YL)methyl]-2,3-dihydro-1H-isoindol-1-one
CID 5307482
2-(4-p-Tolyloxy-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 9902666
2-[4-(4-Methoxy-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 9924991
2-[4-(4-Carbamoyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 9947651
2-[4-(3-Diethylcarbamoyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10274172

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide (CID 71588783) is N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide is CN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(-c5ccc(OCCCCCCCOc6ccc(-c7nc8ccc(-c9nc%10ccc(C(=O)NCCCN(C)C)cc%10[nH]9)cc8[nH]7)cc6)cc5)[nH]c4c3)[nH]c2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VJJWLJYDXSKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N12O4/c1-70(2)30-10-28-60-58(72)42-18-26-48-52(36-42)68-56(64-48)40-16-24-46-50(34-40)66-54(62-46)38-12-20-44(21-13-38)74-32-8-6-5-7-9-33-75-45-22-14-39(15-23-45)55-63-47-25-17-41(35-51(47)67-55)57-65-49-27-19-43(37-53(49)69-57)59(73)61-29-11-31-71(3)4/h12-27,34-37H,5-11,28-33H2,1-4H3,(H,60,72)(H,61,73)(H,62,66)(H,63,67)(H,64,68)(H,65,69).
What are the key properties of N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide?
N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 1005.24 g/mol, XLogP of 10.63, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[2-[4-[7-[4-[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71588783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).