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

C25H27N3O3 — CID 90248313

IUPACN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cccnc1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C25H27N3O3/c1-27(25(30)20-8-5-12-26-15-20)22-9-4-10-24(14-22)31-18-23(29)17-28-13-11-19-6-2-3-7-21(19)16-28/h2-10,12,14-15,23,29H,11,13,16-18H2,1H3
InChIKeyBODKRUVQWYSAGB-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.16
Rot. Bonds7

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

N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide (PubChem CID 90248313) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide
PubChem CID90248313
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cccnc1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C25H27N3O3/c1-27(25(30)20-8-5-12-26-15-20)22-9-4-10-24(14-22)31-18-23(29)17-28-13-11-19-6-2-3-7-21(19)16-28/h2-10,12,14-15,23,29H,11,13,16-18H2,1H3
InChIKeyBODKRUVQWYSAGB-UHFFFAOYSA-N
XLogP3.16
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide (CID 90248313) is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide is CN(C(=O)c1cccnc1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide?
The InChIKey is BODKRUVQWYSAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-27(25(30)20-8-5-12-26-15-20)22-9-4-10-24(14-22)31-18-23(29)17-28-13-11-19-6-2-3-7-21(19)16-28/h2-10,12,14-15,23,29H,11,13,16-18H2,1H3.
What are the key properties of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide?
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylpyridine-3-carboxamide is sourced from PubChem (CID 90248313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).