1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C58H56N6O4 — CID 145030786

IUPAC1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCn1ncc2ccc(-c3cc(OCC(O)CN4CCc5ccccc5C4)cc(-c4cc(-c5cccc(OCC(O)CN6CCc7ccccc7C6)c5)cc5c4ncn5Cc4ccccc4)c3)cc21
InChIInChI=1S/C58H56N6O4/c1-61-56-29-44(18-19-45(56)31-60-61)48-24-50(27-54(26-48)68-38-52(66)36-63-23-21-42-13-6-8-15-47(42)34-63)55-28-49(30-57-58(55)59-39-64(57)32-40-10-3-2-4-11-40)43-16-9-17-53(25-43)67-37-51(65)35-62-22-20-41-12-5-7-14-46(41)33-62/h2-19,24-31,39,51-52,65-66H,20-23,32-38H2,1H3
InChIKeyWUIHPBLZPULGIG-UHFFFAOYSA-N
MW901.12 g/mol
LogP9.57
Rot. Bonds15

About 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 145030786) has the molecular formula C58H56N6O4 and a molecular weight of 901.12 g/mol. Its IUPAC name is 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID145030786
Molecular FormulaC58H56N6O4
Molecular Weight901.12 g/mol
Exact Mass900.44
IUPAC Name1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCn1ncc2ccc(-c3cc(OCC(O)CN4CCc5ccccc5C4)cc(-c4cc(-c5cccc(OCC(O)CN6CCc7ccccc7C6)c5)cc5c4ncn5Cc4ccccc4)c3)cc21
InChIInChI=1S/C58H56N6O4/c1-61-56-29-44(18-19-45(56)31-60-61)48-24-50(27-54(26-48)68-38-52(66)36-63-23-21-42-13-6-8-15-47(42)34-63)55-28-49(30-57-58(55)59-39-64(57)32-40-10-3-2-4-11-40)43-16-9-17-53(25-43)67-37-51(65)35-62-22-20-41-12-5-7-14-46(41)33-62/h2-19,24-31,39,51-52,65-66H,20-23,32-38H2,1H3
InChIKeyWUIHPBLZPULGIG-UHFFFAOYSA-N
XLogP9.57
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.12
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 145030786) is 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is Cn1ncc2ccc(-c3cc(OCC(O)CN4CCc5ccccc5C4)cc(-c4cc(-c5cccc(OCC(O)CN6CCc7ccccc7C6)c5)cc5c4ncn5Cc4ccccc4)c3)cc21.
What is the InChIKey of 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is WUIHPBLZPULGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N6O4/c1-61-56-29-44(18-19-45(56)31-60-61)48-24-50(27-54(26-48)68-38-52(66)36-63-23-21-42-13-6-8-15-47(42)34-63)55-28-49(30-57-58(55)59-39-64(57)32-40-10-3-2-4-11-40)43-16-9-17-53(25-43)67-37-51(65)35-62-22-20-41-12-5-7-14-46(41)33-62/h2-19,24-31,39,51-52,65-66H,20-23,32-38H2,1H3.
What are the key properties of 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 901.12 g/mol, XLogP of 9.57, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-benzyl-7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(1-methylindazol-6-yl)phenyl]benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 145030786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).