N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide

C24H28N4O3 — CID 90248311

IUPACN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide
SMILESCN(C(=O)c1cncn1C)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H28N4O3/c1-26-17-25-13-23(26)24(30)27(2)20-8-5-9-22(12-20)31-16-21(29)15-28-11-10-18-6-3-4-7-19(18)14-28/h3-9,12-13,17,21,29H,10-11,14-16H2,1-2H3
InChIKeyYARDYKVGUJOKTK-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.49
Rot. Bonds7

About N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide

N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide (PubChem CID 90248311) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide
PubChem CID90248311
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide
SMILESCN(C(=O)c1cncn1C)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H28N4O3/c1-26-17-25-13-23(26)24(30)27(2)20-8-5-9-22(12-20)31-16-21(29)15-28-11-10-18-6-3-4-7-19(18)14-28/h3-9,12-13,17,21,29H,10-11,14-16H2,1-2H3
InChIKeyYARDYKVGUJOKTK-UHFFFAOYSA-N
XLogP2.49
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide?
The IUPAC name of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide (CID 90248311) is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide?
The canonical SMILES for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide is CN(C(=O)c1cncn1C)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide?
The InChIKey is YARDYKVGUJOKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-26-17-25-13-23(26)24(30)27(2)20-8-5-9-22(12-20)31-16-21(29)15-28-11-10-18-6-3-4-7-19(18)14-28/h3-9,12-13,17,21,29H,10-11,14-16H2,1-2H3.
What are the key properties of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide?
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 90248311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).