5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide

C29H22BrN3O2 — CID 118916591

IUPAC5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cc(Br)cnc3-c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C29H22BrN3O2/c1-35-23-9-5-8-20(14-23)24-11-10-21(27-18-31-13-12-25(24)27)16-33-29(34)26-15-22(30)17-32-28(26)19-6-3-2-4-7-19/h2-15,17-18H,16H2,1H3,(H,33,34)
InChIKeyAVXKIVCVKYWABF-UHFFFAOYSA-N
MW524.42 g/mol
LogP6.66
Rot. Bonds6

About 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide

5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide (PubChem CID 118916591) has the molecular formula C29H22BrN3O2 and a molecular weight of 524.42 g/mol. Its IUPAC name is 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide
PubChem CID118916591
Molecular FormulaC29H22BrN3O2
Molecular Weight524.42 g/mol
Exact Mass523.09
IUPAC Name5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cc(Br)cnc3-c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C29H22BrN3O2/c1-35-23-9-5-8-20(14-23)24-11-10-21(27-18-31-13-12-25(24)27)16-33-29(34)26-15-22(30)17-32-28(26)19-6-3-2-4-7-19/h2-15,17-18H,16H2,1H3,(H,33,34)
InChIKeyAVXKIVCVKYWABF-UHFFFAOYSA-N
XLogP6.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
CID 118916588
5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 138510401
4-(2-hydroxyphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
CID 118928930
(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-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928938
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
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
CID 118916533
2-phenyl-N-[(5-phenylisoquinolin-8-yl)methyl]acetamide
CID 7327457
3-fluoro-N-[(5-phenylisoquinolin-8-yl)methyl]benzamide
CID 7439016

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide (CID 118916591) is 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3cc(Br)cnc3-c3ccccc3)c3cnccc23)c1.
What is the InChIKey of 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide?
The InChIKey is AVXKIVCVKYWABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O2/c1-35-23-9-5-8-20(14-23)24-11-10-21(27-18-31-13-12-25(24)27)16-33-29(34)26-15-22(30)17-32-28(26)19-6-3-2-4-7-19/h2-15,17-18H,16H2,1H3,(H,33,34).
What are the key properties of 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide?
5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide has a molecular weight of 524.42 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide is sourced from PubChem (CID 118916591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).