3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide

C49H49FN4O5 — CID 129072606

IUPAC3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc(-c2cc(OCC(O)CN3CCc4ccccc4C3)cc(-c3ccncc3F)c2)c1
InChIInChI=1S/C49H49FN4O5/c1-51-49(57)42-21-38(35-11-6-12-45(23-35)58-31-43(55)29-53-17-14-33-7-2-4-9-36(33)27-53)19-39(22-42)40-20-41(47-13-16-52-26-48(47)50)25-46(24-40)59-32-44(56)30-54-18-15-34-8-3-5-10-37(34)28-54/h2-13,16,19-26,43-44,55-56H,14-15,17-18,27-32H2,1H3,(H,51,57)
InChIKeyYIQDTIGMAJYALT-UHFFFAOYSA-N
MW792.95 g/mol
LogP7.18
Rot. Bonds14

About 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide

3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide (PubChem CID 129072606) has the molecular formula C49H49FN4O5 and a molecular weight of 792.95 g/mol. Its IUPAC name is 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide
PubChem CID129072606
Molecular FormulaC49H49FN4O5
Molecular Weight792.95 g/mol
Exact Mass792.37
IUPAC Name3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc(-c2cc(OCC(O)CN3CCc4ccccc4C3)cc(-c3ccncc3F)c2)c1
InChIInChI=1S/C49H49FN4O5/c1-51-49(57)42-21-38(35-11-6-12-45(23-35)58-31-43(55)29-53-17-14-33-7-2-4-9-36(33)27-53)19-39(22-42)40-20-41(47-13-16-52-26-48(47)50)25-46(24-40)59-32-44(56)30-54-18-15-34-8-3-5-10-37(34)28-54/h2-13,16,19-26,43-44,55-56H,14-15,17-18,27-32H2,1H3,(H,51,57)
InChIKeyYIQDTIGMAJYALT-UHFFFAOYSA-N
XLogP7.18
TPSA107.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.95
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide (CID 129072606) is 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide is CNC(=O)c1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc(-c2cc(OCC(O)CN3CCc4ccccc4C3)cc(-c3ccncc3F)c2)c1.
What is the InChIKey of 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide?
The InChIKey is YIQDTIGMAJYALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49FN4O5/c1-51-49(57)42-21-38(35-11-6-12-45(23-35)58-31-43(55)29-53-17-14-33-7-2-4-9-36(33)27-53)19-39(22-42)40-20-41(47-13-16-52-26-48(47)50)25-46(24-40)59-32-44(56)30-54-18-15-34-8-3-5-10-37(34)28-54/h2-13,16,19-26,43-44,55-56H,14-15,17-18,27-32H2,1H3,(H,51,57).
What are the key properties of 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide?
3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide has a molecular weight of 792.95 g/mol, XLogP of 7.18, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-5-(3-fluoro-4-pyridinyl)phenyl]-5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylbenzamide is sourced from PubChem (CID 129072606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).