3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide

C29H26N4O2 — CID 118916635

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cccc(-n4nc(C)cc4C)c3)c3cnccc23)c1
InChIInChI=1S/C29H26N4O2/c1-19-14-20(2)33(32-19)24-8-4-7-22(15-24)29(34)31-17-23-10-11-26(27-12-13-30-18-28(23)27)21-6-5-9-25(16-21)35-3/h4-16,18H,17H2,1-3H3,(H,31,34)
InChIKeyOAKUNIWTGQUSOV-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.64
Rot. Bonds6

About 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide

3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide (PubChem CID 118916635) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
PubChem CID118916635
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cccc(-n4nc(C)cc4C)c3)c3cnccc23)c1
InChIInChI=1S/C29H26N4O2/c1-19-14-20(2)33(32-19)24-8-4-7-22(15-24)29(34)31-17-23-10-11-26(27-12-13-30-18-28(23)27)21-6-5-9-25(16-21)35-3/h4-16,18H,17H2,1-3H3,(H,31,34)
InChIKeyOAKUNIWTGQUSOV-UHFFFAOYSA-N
XLogP5.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide (CID 118916635) is 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide is COc1cccc(-c2ccc(CNC(=O)c3cccc(-n4nc(C)cc4C)c3)c3cnccc23)c1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The InChIKey is OAKUNIWTGQUSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-19-14-20(2)33(32-19)24-8-4-7-22(15-24)29(34)31-17-23-10-11-26(27-12-13-30-18-28(23)27)21-6-5-9-25(16-21)35-3/h4-16,18H,17H2,1-3H3,(H,31,34).
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide has a molecular weight of 462.55 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide is sourced from PubChem (CID 118916635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).