N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide

C29H23N3O2 — CID 118916588

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccncc3-c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C29H23N3O2/c1-34-23-9-5-8-21(16-23)24-11-10-22(28-19-30-14-12-25(24)28)17-32-29(33)26-13-15-31-18-27(26)20-6-3-2-4-7-20/h2-16,18-19H,17H2,1H3,(H,32,33)
InChIKeyOOCJOKDYMPWUTB-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.90
Rot. Bonds6

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide (PubChem CID 118916588) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
PubChem CID118916588
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccncc3-c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C29H23N3O2/c1-34-23-9-5-8-21(16-23)24-11-10-22(28-19-30-14-12-25(24)28)17-32-29(33)26-13-15-31-18-27(26)20-6-3-2-4-7-20/h2-16,18-19H,17H2,1H3,(H,32,33)
InChIKeyOOCJOKDYMPWUTB-UHFFFAOYSA-N
XLogP5.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide
CID 118916591
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
(2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpropanamide
CID 125465641
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 118916626
2-[[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]methyl]phenol
CID 42797606
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118916555
1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
CID 7261153
2-phenyl-N-[(5-phenylisoquinolin-8-yl)methyl]acetamide
CID 7327457
3-fluoro-N-[(5-phenylisoquinolin-8-yl)methyl]benzamide
CID 7439016
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
CID 118916533
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928846

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide (CID 118916588) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3ccncc3-c3ccccc3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide?
The InChIKey is OOCJOKDYMPWUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-34-23-9-5-8-21(16-23)24-11-10-22(28-19-30-14-12-25(24)28)17-32-29(33)26-13-15-31-18-27(26)20-6-3-2-4-7-20/h2-16,18-19H,17H2,1H3,(H,32,33).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide is sourced from PubChem (CID 118916588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).