1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide

C29H26N4O2 — CID 118928886

IUPAC1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cc(C)n(Cc4ccccc4)n3)c3cnccc23)c1
InChIInChI=1S/C29H26N4O2/c1-20-15-28(32-33(20)19-21-7-4-3-5-8-21)29(34)31-17-23-11-12-25(26-13-14-30-18-27(23)26)22-9-6-10-24(16-22)35-2/h3-16,18H,17,19H2,1-2H3,(H,31,34)
InChIKeyLBWGEYWZUNPHAY-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.39
Rot. Bonds7

About 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide

1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide (PubChem CID 118928886) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide
PubChem CID118928886
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cc(C)n(Cc4ccccc4)n3)c3cnccc23)c1
InChIInChI=1S/C29H26N4O2/c1-20-15-28(32-33(20)19-21-7-4-3-5-8-21)29(34)31-17-23-11-12-25(26-13-14-30-18-27(23)26)22-9-6-10-24(16-22)35-2/h3-16,18H,17,19H2,1-2H3,(H,31,34)
InChIKeyLBWGEYWZUNPHAY-UHFFFAOYSA-N
XLogP5.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide (CID 118928886) is 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3cc(C)n(Cc4ccccc4)n3)c3cnccc23)c1.
What is the InChIKey of 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LBWGEYWZUNPHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-20-15-28(32-33(20)19-21-7-4-3-5-8-21)29(34)31-17-23-11-12-25(26-13-14-30-18-27(23)26)22-9-6-10-24(16-22)35-2/h3-16,18H,17,19H2,1-2H3,(H,31,34).
What are the key properties of 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide?
1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 118928886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).