4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one

C81H92N12O4 — CID 161284810

IUPAC4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one
SMILESCCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1
InChIInChI=1S/C41H47N5O2.C40H45N7O2/c1-4-21-45(22-5-2)36-14-11-33(12-15-36)41-44-39-26-34(13-17-40(39)46(41)23-19-30-6-8-31(28-47)9-7-30)38(24-29(3)48)43-27-32-10-16-37-35(25-32)18-20-42-37;1-3-20-46(24-25-48)36-12-9-34(10-13-36)40-44-38-27-35(11-14-39(38)47(40)22-4-21-45-23-19-42-29-45)37(26-30(2)49)43-28-31-5-7-32(8-6-31)33-15-17-41-18-16-33/h6-18,20,25-26,38,42-43,47H,4-5,19,21-24,27-28H2,1-3H3;5-19,23,27,29,37,43,48H,3-4,20-22,24-26,28H2,1-2H3
InChIKeyVFOMUOSBOIWFPL-UHFFFAOYSA-N
MW1297.71 g/mol
LogP15.43
Rot. Bonds33

About 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one

4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one (PubChem CID 161284810) has the molecular formula C81H92N12O4 and a molecular weight of 1297.71 g/mol. Its IUPAC name is 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one
PubChem CID161284810
Molecular FormulaC81H92N12O4
Molecular Weight1297.71 g/mol
Exact Mass1296.74
IUPAC Name4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one
SMILESCCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1
InChIInChI=1S/C41H47N5O2.C40H45N7O2/c1-4-21-45(22-5-2)36-14-11-33(12-15-36)41-44-39-26-34(13-17-40(39)46(41)23-19-30-6-8-31(28-47)9-7-30)38(24-29(3)48)43-27-32-10-16-37-35(25-32)18-20-42-37;1-3-20-46(24-25-48)36-12-9-34(10-13-36)40-44-38-27-35(11-14-39(38)47(40)22-4-21-45-23-19-42-29-45)37(26-30(2)49)43-28-31-5-7-32(8-6-31)33-15-17-41-18-16-33/h6-18,20,25-26,38,42-43,47H,4-5,19,21-24,27-28H2,1-3H3;5-19,23,27,29,37,43,48H,3-4,20-22,24-26,28H2,1-2H3
InChIKeyVFOMUOSBOIWFPL-UHFFFAOYSA-N
XLogP15.43
TPSA187.28 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.71
LogP ≤ 515.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one with MolForge

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Related Compounds

1-(1,5,6,7-tetramethylindol-4-yl)-1-(5,6,7-trimethyl-3H-indol-2-yl)ethanol;2,2,2-trifluoro-1-(1,5,6,7-tetramethylindol-4-yl)-1-(4,5,6-trimethyl-1H-benzimidazol-2-yl)ethanol;4,5,6-trimethyl-2-[1,1,1-trifluoro-2-(1,5,6,7-tetramethylindol-4-yl)propan-2-yl]-1H-benzimidazole
CID 157052475
4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
CID 157459106
4-Amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
CID 159344286
(2R)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 57339458
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57816616
(2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 67889142
2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 67889185
tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 91252702
methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 123244114
methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 123262531
2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 123708034
methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 123737744

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The IUPAC name of 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one (CID 161284810) is 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one.
What is the SMILES notation for 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The canonical SMILES for 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one is CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1.
What is the InChIKey of 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The InChIKey is VFOMUOSBOIWFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N5O2.C40H45N7O2/c1-4-21-45(22-5-2)36-14-11-33(12-15-36)41-44-39-26-34(13-17-40(39)46(41)23-19-30-6-8-31(28-47)9-7-30)38(24-29(3)48)43-27-32-10-16-37-35(25-32)18-20-42-37;1-3-20-46(24-25-48)36-12-9-34(10-13-36)40-44-38-27-35(11-14-39(38)47(40)22-4-21-45-23-19-42-29-45)37(26-30(2)49)43-28-31-5-7-32(8-6-31)33-15-17-41-18-16-33/h6-18,20,25-26,38,42-43,47H,4-5,19,21-24,27-28H2,1-3H3;5-19,23,27,29,37,43,48H,3-4,20-22,24-26,28H2,1-2H3.
What are the key properties of 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one has a molecular weight of 1297.71 g/mol, XLogP of 15.43, 33 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one is sourced from PubChem (CID 161284810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).