N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide

C27H22N4O2 — CID 118916579

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cccc(-n4cccn4)c3)c3cnccc23)c1
InChIInChI=1S/C27H22N4O2/c1-33-23-8-3-5-19(16-23)24-10-9-21(26-18-28-13-11-25(24)26)17-29-27(32)20-6-2-7-22(15-20)31-14-4-12-30-31/h2-16,18H,17H2,1H3,(H,29,32)
InChIKeyVXZKZVKGCGXCFC-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.03
Rot. Bonds6

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide (PubChem CID 118916579) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide
PubChem CID118916579
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cccc(-n4cccn4)c3)c3cnccc23)c1
InChIInChI=1S/C27H22N4O2/c1-33-23-8-3-5-19(16-23)24-10-9-21(26-18-28-13-11-25(24)26)17-29-27(32)20-6-2-7-22(15-20)31-14-4-12-30-31/h2-16,18H,17H2,1H3,(H,29,32)
InChIKeyVXZKZVKGCGXCFC-UHFFFAOYSA-N
XLogP5.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide (CID 118916579) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide is COc1cccc(-c2ccc(CNC(=O)c3cccc(-n4cccn4)c3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide?
The InChIKey is VXZKZVKGCGXCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-33-23-8-3-5-19(16-23)24-10-9-21(26-18-28-13-11-25(24)26)17-29-27(32)20-6-2-7-22(15-20)31-14-4-12-30-31/h2-16,18H,17H2,1H3,(H,29,32).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide has a molecular weight of 434.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 118916579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).