1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C58H56N6O5 — CID 145030798

IUPAC1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCOc1ccc(Cn2cnc3c(-c4cc(OCC(O)CN5CCc6ccccc6C5)cc(-c5ccc6nc[nH]c6c5)c4)cc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)cc1
InChIInChI=1S/C58H56N6O5/c1-67-51-16-13-39(14-17-51)30-64-38-61-58-54(27-47(29-57(58)64)42-11-6-12-52(24-42)68-35-49(65)33-62-21-19-40-7-2-4-9-44(40)31-62)48-23-46(43-15-18-55-56(28-43)60-37-59-55)25-53(26-48)69-36-50(66)34-63-22-20-41-8-3-5-10-45(41)32-63/h2-18,23-29,37-38,49-50,65-66H,19-22,30-36H2,1H3,(H,59,60)
InChIKeyFUVDBUMQALWQFO-UHFFFAOYSA-N
MW917.12 g/mol
LogP9.57
Rot. Bonds16

About 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 145030798) has the molecular formula C58H56N6O5 and a molecular weight of 917.12 g/mol. Its IUPAC name is 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID145030798
Molecular FormulaC58H56N6O5
Molecular Weight917.12 g/mol
Exact Mass916.43
IUPAC Name1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCOc1ccc(Cn2cnc3c(-c4cc(OCC(O)CN5CCc6ccccc6C5)cc(-c5ccc6nc[nH]c6c5)c4)cc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)cc1
InChIInChI=1S/C58H56N6O5/c1-67-51-16-13-39(14-17-51)30-64-38-61-58-54(27-47(29-57(58)64)42-11-6-12-52(24-42)68-35-49(65)33-62-21-19-40-7-2-4-9-44(40)31-62)48-23-46(43-15-18-55-56(28-43)60-37-59-55)25-53(26-48)69-36-50(66)34-63-22-20-41-8-3-5-10-45(41)32-63/h2-18,23-29,37-38,49-50,65-66H,19-22,30-36H2,1H3,(H,59,60)
InChIKeyFUVDBUMQALWQFO-UHFFFAOYSA-N
XLogP9.57
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.12
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 145030798) is 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is COc1ccc(Cn2cnc3c(-c4cc(OCC(O)CN5CCc6ccccc6C5)cc(-c5ccc6nc[nH]c6c5)c4)cc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)cc1.
What is the InChIKey of 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is FUVDBUMQALWQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N6O5/c1-67-51-16-13-39(14-17-51)30-64-38-61-58-54(27-47(29-57(58)64)42-11-6-12-52(24-42)68-35-49(65)33-62-21-19-40-7-2-4-9-44(40)31-62)48-23-46(43-15-18-55-56(28-43)60-37-59-55)25-53(26-48)69-36-50(66)34-63-22-20-41-8-3-5-10-45(41)32-63/h2-18,23-29,37-38,49-50,65-66H,19-22,30-36H2,1H3,(H,59,60).
What are the key properties of 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 917.12 g/mol, XLogP of 9.57, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[3-(3H-benzimidazol-5-yl)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 145030798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).