4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

C22H25N3O — CID 154463116

IUPAC4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CC=C(c2ccc(N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C22H25N3O/c1-23-22(26)24-13-10-19(11-14-24)18-6-8-21(9-7-18)25-15-12-17-4-2-3-5-20(17)16-25/h2-10H,11-16H2,1H3,(H,23,26)
InChIKeyDYEDJGOZHPFBBN-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.68
Rot. Bonds2

About 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 154463116) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID154463116
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CC=C(c2ccc(N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C22H25N3O/c1-23-22(26)24-13-10-19(11-14-24)18-6-8-21(9-7-18)25-15-12-17-4-2-3-5-20(17)16-25/h2-10H,11-16H2,1H3,(H,23,26)
InChIKeyDYEDJGOZHPFBBN-UHFFFAOYSA-N
XLogP3.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
N-[5-[1-(2-hydroxy-2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide
CID 68753181
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline
CID 110454622
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109192088
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 99806939
3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 122176819
N-benzyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 38882796
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
CID 16891728

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 154463116) is 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is CNC(=O)N1CC=C(c2ccc(N3CCc4ccccc4C3)cc2)CC1.
What is the InChIKey of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is DYEDJGOZHPFBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-23-22(26)24-13-10-19(11-14-24)18-6-8-21(9-7-18)25-15-12-17-4-2-3-5-20(17)16-25/h2-10H,11-16H2,1H3,(H,23,26).
What are the key properties of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 154463116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).