N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide

C27H26N2O2 — CID 7267574

IUPACN-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide
SMILESCOc1ccc(-c2ccc(CNC(=O)CCc3ccccc3)c3cnccc23)cc1C
InChIInChI=1S/C27H26N2O2/c1-19-16-21(10-12-26(19)31-2)23-11-9-22(25-18-28-15-14-24(23)25)17-29-27(30)13-8-20-6-4-3-5-7-20/h3-7,9-12,14-16,18H,8,13,17H2,1-2H3,(H,29,30)
InChIKeyAEKOPVBYJVFRCW-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.47
Rot. Bonds7

About N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide

N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide (PubChem CID 7267574) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide
PubChem CID7267574
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC NameN-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide
SMILESCOc1ccc(-c2ccc(CNC(=O)CCc3ccccc3)c3cnccc23)cc1C
InChIInChI=1S/C27H26N2O2/c1-19-16-21(10-12-26(19)31-2)23-11-9-22(25-18-28-15-14-24(23)25)17-29-27(30)13-8-20-6-4-3-5-7-20/h3-7,9-12,14-16,18H,8,13,17H2,1-2H3,(H,29,30)
InChIKeyAEKOPVBYJVFRCW-UHFFFAOYSA-N
XLogP5.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-N-[(5-phenylisoquinolin-8-yl)methyl]acetamide
CID 7327457
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea
CID 7362545
N-[(2-methoxyphenyl)methyl]-3-pyridin-4-ylpropanamide
CID 110468458
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118916555
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
CID 7261153
N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide
CID 42797580
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 118916626
N-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-ylpropanamide
CID 9269124
4-(2-hydroxyphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
CID 118928930
5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 138510401

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide?
The IUPAC name of N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide (CID 7267574) is N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide is COc1ccc(-c2ccc(CNC(=O)CCc3ccccc3)c3cnccc23)cc1C.
What is the InChIKey of N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide?
The InChIKey is AEKOPVBYJVFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-19-16-21(10-12-26(19)31-2)23-11-9-22(25-18-28-15-14-24(23)25)17-29-27(30)13-8-20-6-4-3-5-7-20/h3-7,9-12,14-16,18H,8,13,17H2,1-2H3,(H,29,30).
What are the key properties of N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide?
N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide has a molecular weight of 410.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 7267574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).